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DOE OSTI2020

Materials Data on LiYb(PO3)4 by Materials Project

LiYbP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. All Li–O bond lengths are 2.01 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3H9Br13O4 by Materials Project

H9O4Te3Br13 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen tetrahydrate molecule and one Te3Br13 cluster. In the Te3Br13 cluster, there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.13 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.10 Å. In the third Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.56–3.05 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the seventh Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSNOF5 by Materials Project

CNSOF5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four pentafluorosulfanyl isocyanate molecules. C4+ is bonded in a linear geometry to one N5+ and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.17 Å. N5+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. S2- is bonded in an octahedral geometry to one N5+ and five F1- atoms. There are a spread of S–F bond distances ranging from 1.60–1.63 Å. O2- is bonded in a single-bond geometry to one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYbP4(H4O9)2 by Materials Project

KYbP4(H4O9)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to two equivalent H and eight O atoms. Both K–H bond lengths are 2.98 Å. There are a spread of K–O bond distances ranging from 2.97–3.27 Å. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.46 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one K, one Yb, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one K and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one K, one Yb, and two H atoms. In the seventh O site, O is bonded in a distorted L-shaped geometry to one K atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Yb and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc39N34 by Materials Project

(Sc3N2)2(Sc2N)2Sc29N28 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sc29N28 sheet oriented in the (0, 0, 1) direction; two Sc2N sheets oriented in the (0, 0, 1) direction; and two Sc3N2 sheets oriented in the (0, 0, 1) direction. In the Sc29N28 sheet, there are eight inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.15 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.20 Å) and three longer (2.36 Å) Sc–N bond lengths. In the third Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (2.24 Å) and three longer (2.31 Å) Sc–N bond lengths. In the fourth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.25 Å) and three longer (2.29 Å) Sc–N bond lengths. In the fifth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.26 Å) and three longer (2.28 Å) Sc–N bond lengths. In the sixth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.27 Å. In the seventh Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.27 Å. In the eighth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.27 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the fourth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh N3- site, N3- is bonded to six equivalent Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Sc bond lengths are 2.27 Å. In each Sc2N sheet, there are two inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.22 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.22 Å. N3- is bonded to six Sc+2.62+ atoms to form edge-sharing NSc6 octahedra. In each Sc3N2 sheet, there are three inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.18 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form edge-sharing ScN6 octahedra. All Sc–N bond lengths are 2.30 Å. In the third Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(Ni10B3)2 by Materials Project

Fe3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Fe–Ni bond lengths are 2.50 Å. In the second Fe site, Fe is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Fe–Ni bond lengths are 2.41 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded to one Fe and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiFeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(ClO2)2 by Materials Project

(Cd2O3Cl4)2(O2)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules; four trioxidane molecules; and two Cd2O3Cl4 ribbons oriented in the (0, 0, 1) direction. In each Cd2O3Cl4 ribbon, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a rectangular see-saw-like geometry to four Cl atoms. All Cd–Cl bond lengths are 2.55 Å. In the second Cd site, Cd is bonded in a distorted square pyramidal geometry to one O and four Cl atoms. The Cd–O bond length is 2.78 Å. There are a spread of Cd–Cl bond distances ranging from 2.55–2.57 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CS3N by Materials Project

CNS3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 60583-09-7 molecules. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted linear geometry to one N3+ and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.68 Å. In the second C3+ site, C3+ is bonded in a distorted linear geometry to one N3+ and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.68 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one C3+ atom. In the second N3+ site, N3+ is bonded in a single-bond geometry to one C3+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.04 Å) and one longer (2.10 Å) S–S bond lengths. In the second S2- site, S2- is bonded in a distorted water-like geometry to one C3+ and one S2- atom. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.09 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.04 Å. In the fifth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.10 Å. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one C3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSCl9 by Materials Project

SbCl6SCl3 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four SCl3 clusters and four SbCl6 clusters. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three equivalent Cl1- atoms. All S–Cl bond lengths are 2.00 Å. Cl1- is bonded in a single-bond geometry to one S6+ atom. In two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Sb–Cl bond lengths are 2.42 Å. Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. The Cl–Sb bond length is 2.41 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. The Cl–Sb bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si9C8NO19 by Materials Project

C8NSi9O19 is Low Tridymite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two C8N clusters and one Si9O19 sheet oriented in the (0, 1, 0) direction. In each C8N cluster, there are four inequivalent C+0.62+ sites. In the first C+0.62+ site, C+0.62+ is bonded in a distorted single-bond geometry to one C+0.62+ and one N3- atom. The C–C bond length is 1.31 Å. The C–N bond length is 1.59 Å. In the second C+0.62+ site, C+0.62+ is bonded in a distorted linear geometry to two C+0.62+ atoms. There is one shorter (1.27 Å) and one longer (1.33 Å) C–C bond length. In the third C+0.62+ site, C+0.62+ is bonded in a single-bond geometry to one C+0.62+ atom. In the fourth C+0.62+ site, C+0.62+ is bonded in a single-bond geometry to one C+0.62+ and one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a 4-coordinate geometry to four C+0.62+ atoms. In the Si9O19 sheet, there are five 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 1.61–1.69 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 1.61–1.63 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 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Fe2F3 by Materials Project

Zr2Fe2F3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr2Fe2F3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to one Fe and four F atoms. The Zr–Fe bond length is 2.84 Å. There are a spread of Zr–F bond distances ranging from 2.18–2.44 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to one Fe and three F atoms. The Zr–Fe bond length is 2.68 Å. There are a spread of Zr–F bond distances ranging from 2.09–2.35 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three F atoms. There are one shorter (2.21 Å) and two longer (2.38 Å) Zr–F bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one F atom. The Fe–F bond length is 1.97 Å. In the second Fe site, Fe is bonded in a distorted single-bond geometry to one F atom. The Fe–F bond length is 2.35 Å. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three Zr atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to three Zr atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Zr and one Fe atom. In the third F site, F is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the fourth F site, F is bonded in a 3-coordinate geometry to two Zr and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CCl3F by Materials Project

CCl3F is Iron carbide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trichlorofluoromethane molecules. C4+ is bonded in a tetrahedral geometry to three Cl1- and one F1- atom. All C–Cl bond lengths are 1.77 Å. The C–F bond length is 1.37 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiH3I by Materials Project

H3SiI is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four iodosilane molecules. Si4+ is bonded in a tetrahedral geometry to three H1- and one I1- atom. All Si–H bond lengths are 1.49 Å. The Si–I bond length is 2.48 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. I1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9PtN2ClO2 by Materials Project

PtN2H7OClH2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and four PtN2H7OCl clusters. In each PtN2H7OCl cluster, Pt2+ is bonded in a rectangular see-saw-like geometry to two N3-, one O2-, and one Cl1- atom. Both Pt–N bond lengths are 2.06 Å. The Pt–O bond length is 2.05 Å. The Pt–Cl bond length is 2.32 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 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 0.99 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 single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a distorted single-bond geometry to one Pt2+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one Pt2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H10C3NCl9 by Materials Project

CSbCl2CSbH4Cl(H2)4(CHCl)2CClCCl2SbHCl2SbCl2NHClNH2Cl(HCl)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one chloramine molecule, one chloramine molecule, one chlorine molecule, one chloromethane molecule, two chloromethane molecules, one dichloroantimony molecule, one dichloromethane molecule, two hydrochloric acid molecules, five hydrogen molecules, one CSbCl2 cluster, one CSbH4Cl cluster, and one SbHCl2 cluster. In the CSbCl2 cluster, C+1.33- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one Cl1- atom. The C–Sb bond length is 2.13 Å. The C–Cl bond length is 1.67 Å. Sb3+ is bonded in an L-shaped geometry to one C+1.33- and one Cl1- atom. The Sb–Cl bond length is 2.44 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.33- atom. In the CSbH4Cl cluster, C+1.33- is bonded in a distorted tetrahedral geometry to three H1+ and one Cl1- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Cl bond length is 1.82 Å. Sb3+ is bonded in a distorted L-shaped geometry to one H1+ and one Cl1- atom. The Sb–H bond length is 1.73 Å. The Sb–Cl bond length is 2.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Sb3+ 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 C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. Cl1- is bonded in a distorted single-bond geometry to one C+1.33- and one Sb3+ atom. In the SbHCl2 cluster, Sb3+ is bonded in a T-shaped geometry to one H1+ and two Cl1- atoms. The Sb–H bond length is 1.82 Å. There are one shorter (2.50 Å) and one longer (2.86 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Sb3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Co3P4(HO4)4 by Materials Project

K2Co3P4(HO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.70–3.25 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.24 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five PO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of P–O bond distances ranging from 1.52–1.67 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3SNO3 by Materials Project

NH3SO3 is alpha Np structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight NH3SO3 clusters. N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All N–H bond lengths are 1.04 Å. The N–S bond length is 1.82 Å. There are three 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.45 Å. 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 BOs3(CO)10 by Materials Project

Os3B(CO)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os3B(CO)10 clusters. there are three inequivalent Os+1.67- sites. In the first Os+1.67- site, Os+1.67- is bonded in a distorted rectangular see-saw-like geometry to one B3+ and three C+2.20+ atoms. The Os–B bond length is 2.19 Å. There is two shorter (1.88 Å) and one longer (1.94 Å) Os–C bond length. In the second Os+1.67- site, Os+1.67- is bonded in a distorted rectangular see-saw-like geometry to one B3+ and three C+2.20+ atoms. The Os–B bond length is 2.20 Å. There is two shorter (1.88 Å) and one longer (1.94 Å) Os–C bond length. In the third Os+1.67- site, Os+1.67- is bonded in a distorted rectangular see-saw-like geometry to one B3+ and three C+2.20+ atoms. The Os–B bond length is 2.18 Å. There is two shorter (1.88 Å) and one longer (1.94 Å) Os–C bond length. B3+ is bonded in a distorted rectangular see-saw-like geometry to three Os+1.67- and one C+2.20+ atom. The B–C bond length is 1.46 Å. There are ten inequivalent C+2.20+ sites. In the first C+2.20+ site, C+2.20+ is bonded in a distorted single-bond geometry to one B3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.20+ site, C+2.20+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.20+ site, C+2.20+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.20+ site, C+2.20+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the eighth C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.20+ site, C+2.20+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom.

36 MATERIALS SCIENCE↗