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DOE OSTI2020

Materials Data on Sm2Fe17B3 by Materials Project

Sm2Fe17B3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Fe and three equivalent B atoms. There are one shorter (3.10 Å) and three longer (3.36 Å) Sm–Fe bond lengths. All Sm–B bond lengths are 2.54 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent BSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent BSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.69 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one B atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–B bond length is 1.94 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one B atom. The Fe–Fe bond length is 2.67 Å. The Fe–B bond length is 1.97 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. B is bonded to two equivalent Sm and four Fe atoms to form BSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent BSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Fe17C3 by Materials Project

Tb2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.09 Å) and three longer (3.33 Å) Tb–Fe bond lengths. All Tb–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with four equivalent FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, faces with four equivalent FeTb2Fe10 cuboctahedra, and faces with four equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with two equivalent FeTb2Fe10 cuboctahedra, corners with four equivalent CTb2Fe4 octahedra, and faces with four equivalent FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Fe17C3 by Materials Project

Gd2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.05 Å) and three longer (3.30 Å) Gd–Fe bond lengths. All Gd–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with four equivalent FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, faces with four equivalent FeGd2Fe10 cuboctahedra, and faces with four equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.68 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with two equivalent FeGd2Fe10 cuboctahedra, corners with four equivalent CGd2Fe4 octahedra, and faces with four equivalent FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe17C3 by Materials Project

Y2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.08 Å) and three longer (3.32 Å) Y–Fe bond lengths. All Y–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with four equivalent FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, faces with four equivalent FeY2Fe10 cuboctahedra, and faces with four equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with two equivalent FeY2Fe10 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, and faces with four equivalent FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe17C3 by Materials Project

Sm2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.11 Å) and three longer (3.35 Å) Sm–Fe bond lengths. All Sm–C bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.74 Å. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Fe17C3 by Materials Project

Pr2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.13 Å) and three longer (3.38 Å) Pr–Fe bond lengths. All Pr–C bond lengths are 2.54 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with four equivalent FePr2Fe10 cuboctahedra, corners with two equivalent CPr2Fe4 octahedra, faces with four equivalent FePr2Fe10 cuboctahedra, and faces with four equivalent CPr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.69 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.76 Å. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. C is bonded to two equivalent Pr and four Fe atoms to form CPr2Fe4 octahedra that share corners with two equivalent FePr2Fe10 cuboctahedra, corners with four equivalent CPr2Fe4 octahedra, and faces with four equivalent FePr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Co17H3 by Materials Project

Sm2Co17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Co and three equivalent H atoms. There are one shorter (3.02 Å) and three longer (3.26 Å) Sm–Co bond lengths. All Sm–H bond lengths are 2.44 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm and ten Co atoms to form distorted CoSm2Co10 cuboctahedra that share corners with four equivalent CoSm2Co10 cuboctahedra, corners with two equivalent HSm2Co4 octahedra, faces with four equivalent CoSm2Co10 cuboctahedra, and faces with four equivalent HSm2Co4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Co–Co bond distances ranging from 2.38–2.58 Å. In the second Co site, Co is bonded in a single-bond geometry to four Co and one H atom. Both Co–Co bond lengths are 2.66 Å. The Co–H bond length is 1.84 Å. In the third Co site, Co is bonded in a single-bond geometry to three Co and one H atom. The Co–Co bond length is 2.60 Å. The Co–H bond length is 1.84 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms. The Co–Co bond length is 2.34 Å. H is bonded to two equivalent Sm and four Co atoms to form HSm2Co4 octahedra that share corners with two equivalent CoSm2Co10 cuboctahedra, corners with four equivalent HSm2Co4 octahedra, and faces with four equivalent CoSm2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Fe17C3 by Materials Project

Tm2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.07 Å) and three longer (3.31 Å) Tm–Fe bond lengths. All Tm–C bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form distorted FeTm2Fe10 cuboctahedra that share corners with four equivalent FeTm2Fe10 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, faces with four equivalent FeTm2Fe10 cuboctahedra, and faces with four equivalent CTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.65 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. C is bonded to two equivalent Tm and four Fe atoms to form CTm2Fe4 octahedra that share corners with two equivalent FeTm2Fe10 cuboctahedra, corners with four equivalent CTm2Fe4 octahedra, and faces with four equivalent FeTm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe17C3 by Materials Project

Ce2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.06 Å) and three longer (3.32 Å) Ce–Fe bond lengths. All Ce–C bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent CCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent CCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. C is bonded to two equivalent Ce and four Fe atoms to form CCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent CCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Co17H3 by Materials Project

Y2Co17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a distorted trigonal planar geometry to four Co and three equivalent H atoms. There are one shorter (2.99 Å) and three longer (3.23 Å) Y–Co bond lengths. All Y–H bond lengths are 2.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y and ten Co atoms to form distorted CoY2Co10 cuboctahedra that share corners with four equivalent CoY2Co10 cuboctahedra, corners with two equivalent HY2Co4 octahedra, faces with four equivalent CoY2Co10 cuboctahedra, and faces with four equivalent HY2Co4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–Co bond distances ranging from 2.37–2.57 Å. In the second Co site, Co is bonded in a single-bond geometry to four Co and one H atom. Both Co–Co bond lengths are 2.65 Å. The Co–H bond length is 1.81 Å. In the third Co site, Co is bonded in a single-bond geometry to three Co and one H atom. The Co–Co bond length is 2.60 Å. The Co–H bond length is 1.83 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. The Co–Co bond length is 2.32 Å. H is bonded to two equivalent Y and four Co atoms to form HY2Co4 octahedra that share corners with two equivalent CoY2Co10 cuboctahedra, corners with four equivalent HY2Co4 octahedra, and faces with four equivalent CoY2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe17H3 by Materials Project

Ce2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.01 Å) and three longer (3.28 Å) Ce–Fe bond lengths. All Ce–H bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.71 Å. The Fe–H bond length is 1.86 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.66 Å. The Fe–H bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.35 Å. H is bonded to two equivalent Ce and four Fe atoms to form HCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent HCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Fe17C3 by Materials Project

Nd2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.11 Å) and three longer (3.36 Å) Nd–Fe bond lengths. All Nd–C bond lengths are 2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four equivalent FeNd2Fe10 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, faces with four equivalent FeNd2Fe10 cuboctahedra, and faces with four equivalent CNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.68 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.75 Å. The Fe–C bond length is 1.89 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. C is bonded to two equivalent Nd and four Fe atoms to form CNd2Fe4 octahedra that share corners with two equivalent FeNd2Fe10 cuboctahedra, corners with four equivalent CNd2Fe4 octahedra, and faces with four equivalent FeNd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Co17N3 by Materials Project

Sm2Co17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Co and three equivalent N atoms. There are one shorter (3.01 Å) and three longer (3.26 Å) Sm–Co bond lengths. All Sm–N bond lengths are 2.46 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm and ten Co atoms to form distorted CoSm2Co10 cuboctahedra that share corners with four equivalent CoSm2Co10 cuboctahedra, corners with two equivalent NSm2Co4 octahedra, faces with four equivalent CoSm2Co10 cuboctahedra, and faces with four equivalent NSm2Co4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–Co bond distances ranging from 2.39–2.61 Å. In the second Co site, Co is bonded in a single-bond geometry to four Co and one N atom. Both Co–Co bond lengths are 2.66 Å. The Co–N bond length is 1.87 Å. In the third Co site, Co is bonded in a single-bond geometry to three Co and one N atom. The Co–Co bond length is 2.59 Å. The Co–N bond length is 1.83 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms. The Co–Co bond length is 2.35 Å. N is bonded to two equivalent Sm and four Co atoms to form NSm2Co4 octahedra that share corners with two equivalent CoSm2Co10 cuboctahedra, corners with four equivalent NSm2Co4 octahedra, and faces with four equivalent CoSm2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGaSe2 by Materials Project

InGaSe2 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. In1+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.15 Å. Ga3+ is bonded to four equivalent Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Se bond lengths. Se2- is bonded to two equivalent In1+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeIn2Ga2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr5O11 by Materials Project

YZr5O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. There are five inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.43 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.56 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.36 Å. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Zr+3.80+ atoms. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with two OYZr3 tetrahedra. In the fourth O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with five OYZr3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the sixth O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with seven OZr4 tetrahedra and edges with three OYZr3 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the eighth O2- site, O2- is bonded to four Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Y3+ and two Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NaMnO3F4 by Materials Project

NaMnO3F4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a distorted pentagonal planar geometry to five F atoms. There are a spread of Na–F bond distances ranging from 2.17–2.40 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in an octahedral geometry to two equivalent O and four F atoms. Both Mn–O bond lengths are 1.85 Å. All Mn–F bond lengths are 1.86 Å. In the second Mn site, Mn is bonded in a distorted octahedral geometry to two equivalent O and four F atoms. Both Mn–O bond lengths are 2.49 Å. There is two shorter (1.82 Å) and two longer (1.87 Å) Mn–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to two equivalent Na and one Mn atom. In the second F site, F is bonded in a distorted T-shaped geometry to two equivalent Na and one Mn atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Na and one Mn atom. In the fourth F site, F is bonded in a single-bond geometry to one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo(CO)4 by Materials Project

KCo(CO)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.28 Å. Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There is two shorter (1.74 Å) and two longer (1.75 Å) Co–C bond length. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCeCo10 by Materials Project

CeLaCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.74–3.17 Å. La is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of La–Co bond distances ranging from 2.90–3.19 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent La, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.83 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one La, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.67 Å. In the third Co site, Co is bonded to four equivalent Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with sixteen CoLa2Ce2Co8 cuboctahedra, edges with ten CoLa2Ce2Co8 cuboctahedra, and faces with ten CoCe4Co8 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the fourth Co site, Co is bonded to four equivalent La and eight Co atoms to form CoLa4Co8 cuboctahedra that share corners with sixteen CoLa2Ce2Co8 cuboctahedra, edges with ten CoLa2Ce2Co8 cuboctahedra, and faces with ten CoLa4Co8 cuboctahedra. All Co–Co bond lengths are 2.49 Å. In the fifth Co site, Co is bonded to two equivalent Ce, two equivalent La, and eight Co atoms to form CoLa2Ce2Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoLa2Ce2Co8 cuboctahedra, and faces with ten CoCe4Co8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗