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DOE OSTI2020

Materials Data on Na3VH11IO13 by Materials Project

Na3VH11O11IO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Na3VH11O11I sheet oriented in the (0, 1, 0) direction. In the Na3VH11O11I sheet, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.23 Å. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.16–2.82 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to four H and three O atoms. There are a spread of Na–H bond distances ranging from 2.14–2.39 Å. There are a spread of Na–O bond distances ranging from 2.45–2.69 Å. V is bonded in a 3-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.71–2.46 Å. There are eleven 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 1.00 Å. In the second H site, H is bonded in a water-like geometry to one Na and one H atom. The H–H bond length is 0.77 Å. In the third 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 fourth H site, H is bonded in a single-bond geometry to one H atom. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a distorted L-shaped geometry to one Na and one H atom. The H–H bond length is 0.75 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a 3-coordinate geometry to two equivalent Na and one H atom. The H–H bond length is 0.77 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to one Na and one H atom. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one V atom. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.29 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.99 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent V atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one V, one H, and one I atom. The O–I bond length is 2.40 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one I atom. The O–I bond length is 1.86 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the eighth O site, O is bonded in a water-like geometry to one V and two H atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to two Na and one H atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 2.06 Å. I is bonded in a 5-coordinate geometry to five O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Co29(Si2B5)2 by Materials Project

La3Co29Si4B10 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one La3Co28(B5Si2)2 framework. In the La3Co28(B5Si2)2 framework, there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All La–Si bond lengths are 3.22 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All La–Si bond lengths are 3.26 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are two shorter (2.06 Å) and one longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.35 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.06–2.12 Å. The Co–Si bond length is 2.37 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.11 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.58 Å. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.08–2.12 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.91 Å. There are one shorter (2.39 Å) and two longer (2.43 Å) Co–Si bond lengths. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.14 Å. Both Co–Si bond lengths are 2.71 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded to three La3+ and nine Co+1.28+ atoms to form a mixture of distorted corner, edge, and face-sharing SiLa3Co9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17Ag12F29 by Materials Project

Li17Ag12F29 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent F1- atoms. All Li–F bond lengths are 1.79 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent AgF6 pentagonal pyramids and corners with three equivalent LiF4 tetrahedra. There is three shorter (1.84 Å) and one longer (2.11 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 tetrahedra and edges with three equivalent AgF6 pentagonal pyramids. There is one shorter (1.80 Å) and three longer (1.86 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and edges with six equivalent AgF6 pentagonal pyramids. All Li–F bond lengths are 1.83 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent F1- atoms. All Li–F bond lengths are 1.78 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six F1- atoms to form distorted AgF6 pentagonal pyramids that share corners with four equivalent AgF6 pentagonal pyramids, corners with two equivalent LiF4 tetrahedra, and edges with three LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.47–2.54 Å. In the second Ag1+ site, Ag1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.70 Å) and four longer (2.80 Å) Ag–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and three equivalent Ag1+ atoms to form distorted edge-sharing FLi2Ag3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2OF5 by Materials Project

LiV2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 1.96 Å. There are a spread of Li–F bond distances ranging from 1.98–2.21 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.94–2.49 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.98 Å. There are a spread of Li–F bond distances ranging from 1.97–2.64 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.00 Å) and one longer (2.43 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.46 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–46°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.95–2.09 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.94–2.11 Å. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.96–2.06 Å. In the fourth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.98–2.07 Å. In the fifth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. The V–O bond length is 1.85 Å. There are a spread of V–F bond distances ranging from 1.96–2.09 Å. In the sixth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. The V–O bond length is 1.86 Å. There are a spread of V–F bond distances ranging from 1.95–2.11 Å. In the seventh V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. The V–O bond length is 1.90 Å. There are a spread of V–F bond distances ranging from 1.92–2.13 Å. In the eighth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. The V–O bond length is 1.87 Å. There are a spread of V–F bond distances ranging from 1.97–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the sixth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the eighteenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two V3+ atoms. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeI4 by Materials Project

TeI4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TeI4 clusters. there are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.29 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.79–3.27 Å. In the third Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.79–3.32 Å. In the fourth Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.81–3.25 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the sixth I1- site, I1- is bonded in a water-like geometry to two Te4+ atoms. In the seventh I1- site, I1- is bonded in a distorted water-like geometry to two Te4+ atoms. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the eleventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the twelfth I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the thirteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fifteenth I1- site, I1- is bonded in a water-like geometry to two Te4+ atoms. In the sixteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2CoNi5 by Materials Project

Y2CoNi5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.08 Å) Y–Ni bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.95 Å. There are six shorter (2.86 Å) and three longer (3.07 Å) Y–Ni bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.07 Å) Y–Ni bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.08 Å) Y–Ni bond lengths. In the fifth Y site, Y is bonded in a 6-coordinate geometry to three equivalent Co and fifteen Ni atoms. All Y–Co bond lengths are 2.87 Å. There are three shorter (2.87 Å) and twelve longer (3.18 Å) Y–Ni bond lengths. In the sixth Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.87–3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Y and nine Ni atoms to form distorted CoY3Ni9 cuboctahedra that share corners with three equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5Co2Ni5 cuboctahedra, edges with six equivalent CoY3Ni9 cuboctahedra, a faceface with one CoY6Ni6 cuboctahedra, and faces with twenty-one NiY5Co2Ni5 cuboctahedra. There are a spread of Co–Ni bond distances ranging from 2.44–2.87 Å. In the second Co site, Co is bonded to six Y and six Ni atoms to form CoY6Ni6 cuboctahedra that share corners with fifteen NiY5CoNi6 cuboctahedra, edges with six equivalent CoY6Ni6 cuboctahedra, a faceface with one CoY3Ni9 cuboctahedra, and faces with eighteen NiY5Co2Ni5 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.52 Å) Co–Ni bond lengths. In the third Co site, Co is bonded to six Y and six Ni atoms to form CoY6Ni6 cuboctahedra that share corners with three equivalent CoY3Ni9 cuboctahedra, corners with twelve NiY5CoNi6 cuboctahedra, edges with six equivalent CoY6Ni6 cuboctahedra, and faces with nineteen NiY5CoNi6 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.53 Å) Co–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to five Y, two Co, and five Ni atoms to form NiY5Co2Ni5 cuboctahedra that share corners with four CoY3Ni9 cuboctahedra, corners with seventeen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with six CoY3Ni9 cuboctahedra, and faces with fourteen NiY5Co2Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the second Ni site, Ni is bonded to five Y, one Co, and six Ni atoms to form distorted NiY5CoNi6 cuboctahedra that share corners with two equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5CoNi6 cuboctahedra, edges with eight NiY5CoNi6 cuboctahedra, faces with three equivalent CoY6Ni6 cuboctahedra, and faces with eleven NiY5CoNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the third Ni site, Ni is bonded to three equivalent Y, three equivalent Co, and six Ni atoms to form distorted NiY3Co3Ni6 cuboctahedra that share corners with six CoY3Ni9 cuboctahedra, corners with twelve NiY5Co2Ni5 cuboctahedra, edges with six equivalent NiY3Co3Ni6 cuboctahedra, faces with four CoY3Ni9 cuboctahedra, and faces with eighteen NiY5Co2Ni5 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the sixth Ni site, Ni is bonded to five Y, one Co, and six Ni atoms to form distorted NiY5CoNi6 cuboctahedra that share corners with two equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with three equivalent CoY6Ni6 cuboctahedra, and faces with eleven NiY5Co2Ni5 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to five Y, two Co, and five Ni atoms to form NiY5Co2Ni5 cuboctahedra that share corners with four CoY3Ni9 cuboctahedra, corners with seventeen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with six CoY3Ni9 cuboctahedra, and faces with fourteen NiY5Co2Ni5 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg13Ir3 by Materials Project

Mg13Ir3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.73 Å. In the second Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.75 Å. In the third Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.77 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.71 Å) and one longer (2.83 Å) Mg–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2H3ClO3 by Materials Project

Cu2(OH)3Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Cu–O bond lengths are 2.10 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.99 Å. Both Cu–Cl bond lengths are 2.85 Å. H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 Å. O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSeO9 by Materials Project

MgO6SeO3 crystallizes in the trigonal R3 space group. The structure is three-dimensional and consists of three SeO3 clusters and one MgO6 framework. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three equivalent O atoms. All Se–O bond lengths are 1.63 Å. O is bonded in a single-bond geometry to one Se atom. In the MgO6 framework, Mg is bonded in an octahedral geometry to six O atoms. All Mg–O bond lengths are 2.20 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtN3O4 by Materials Project

(PtON1)3N2NONO2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four nitric acid molecules, two nitrous acid molecules, two nitroxyl molecules, and two PtON1 clusters. In each PtON1 cluster, there are three inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded in a 3-coordinate geometry to one N1+ and two O2- atoms. The Pt–N bond length is 1.75 Å. There are one shorter (1.94 Å) and one longer (2.10 Å) Pt–O bond lengths. In the second Pt5+ site, Pt5+ is bonded in a distorted T-shaped geometry to one N1+ and two O2- atoms. The Pt–N bond length is 1.74 Å. There are one shorter (1.89 Å) and one longer (2.14 Å) Pt–O bond lengths. In the third Pt5+ site, Pt5+ is bonded in a T-shaped geometry to one N1+ and two O2- atoms. The Pt–N bond length is 1.72 Å. There is one shorter (1.86 Å) and one longer (2.04 Å) Pt–O bond length. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one Pt5+ atom. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Pt5+ atom. In the third N1+ site, N1+ is bonded in a single-bond geometry to one Pt5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pt5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Pt5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pt5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMo2P3O13 by Materials Project

LiMo2P3O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.60 Å. Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.29 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 three equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NO)6 by Materials Project

Li(N2O)2(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight nitrous acid molecules and four Li(N2O)2 clusters. In each Li(N2O)2 cluster, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.03 Å. There are two inequivalent N+1.83+ sites. In the first N+1.83+ site, N+1.83+ is bonded in a distorted bent 150 degrees geometry to one N+1.83+ and one O2- atom. The N–N bond length is 1.17 Å. The N–O bond length is 1.26 Å. In the second N+1.83+ site, N+1.83+ is bonded in a single-bond geometry to one N+1.83+ atom. O2- is bonded in an L-shaped geometry to one Li1+ and one N+1.83+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co22B6Sb by Materials Project

Co22B6Sb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Co–Co bond lengths are 2.39 Å. In the second Co site, Co is bonded in a 3-coordinate geometry to one Co and three equivalent B atoms. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to two equivalent B and one Sb atom. Both Co–B bond lengths are 2.14 Å. The Co–Sb bond length is 2.57 Å. B is bonded in a 8-coordinate geometry to eight Co atoms. Sb is bonded in a cuboctahedral geometry to twelve equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As(CN)3 by Materials Project

As(CN)3 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four arsenic cyanide molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.98 Å. The C–N bond length is 1.16 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.97 Å. The C–N bond length is 1.17 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.96 Å. The C–N bond length is 1.17 Å. As3- is bonded in a distorted T-shaped geometry to three C4+ atoms. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH12N2(OF2)2 by Materials Project

CuN2H12(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Cu–O bond lengths are 1.96 Å. There are two shorter (1.96 Å) and two longer (2.42 Å) Cu–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.62 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- and one F1- atom. The H–F bond length is 1.64 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.64 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.54 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent H1+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cu2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four 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. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third 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 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. There are four 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. In the third C4- site, C4- is bonded to four 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. All C–Si bond lengths are 1.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four 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. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third 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 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. There are four 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. In the third C4- site, C4- is bonded to four 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. All C–Si bond lengths are 1.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CuO3 by Materials Project

Na4CuO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.30 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 2.41–2.70 Å. In the third Na1+ site, Na1+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (2.02 Å) Na–O bond length. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 1.91 Å. In the fifth 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 2.36–2.91 Å. In the sixth 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 1.83–2.45 Å. In the seventh 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 1.52–2.31 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- atom. The Na–O bond length is 1.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.28–1.91 Å. In the second Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.37 Å) and one longer (1.70 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Na1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗