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DOE OSTI2020

Materials Data on YN3O14 by Materials Project

YN3O14 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one YN3O14 cluster. Y is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.61 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Y and one O atom. The O–O bond length is 2.07 Å. In the second O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 2.02 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Y and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Y and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Y and one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Y and one N atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Y and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one Y atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Y and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Y atom.

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Materials Data on Y3Fe2Si3 by Materials Project

Y3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four equivalent Fe and five Si atoms. All Y–Fe bond lengths are 3.20 Å. There are a spread of Y–Si bond distances ranging from 2.86–3.30 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to four equivalent Fe and six Si atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.15 Å. There are a spread of Y–Si bond distances ranging from 2.95–3.15 Å. Fe is bonded in a 10-coordinate geometry to six Y and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to five Y and three equivalent Fe atoms.

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Materials Data on Y3Ge by Materials Project

Y3Ge is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent Ge atoms to form distorted YY8Ge4 cuboctahedra that share corners with twelve equivalent YY8Ge4 cuboctahedra, edges with eight equivalent YY8Ge4 cuboctahedra, edges with eight equivalent GeY12 cuboctahedra, faces with four equivalent GeY12 cuboctahedra, and faces with ten equivalent YY8Ge4 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.45 Å) Y–Y bond lengths. All Y–Ge bond lengths are 3.45 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent Ge atoms. All Y–Ge bond lengths are 3.20 Å. Ge is bonded to twelve Y atoms to form GeY12 cuboctahedra that share corners with four equivalent GeY12 cuboctahedra, edges with eight equivalent GeY12 cuboctahedra, edges with sixteen equivalent YY8Ge4 cuboctahedra, faces with four equivalent GeY12 cuboctahedra, and faces with eight equivalent YY8Ge4 cuboctahedra.

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Materials Data on Y2Fe17CN by Materials Project

Y2Fe17CN crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Y is bonded in a distorted bent 120 degrees geometry to nine Fe, one C, and one N atom. There are a spread of Y–Fe bond distances ranging from 3.06–3.34 Å. The Y–C bond length is 2.52 Å. The Y–N bond length is 2.45 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. The Fe–C bond length is 1.91 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with eleven FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, corners with two equivalent NY2Fe4 octahedra, edges with four FeY3Fe9 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, a faceface with one CY2Fe4 octahedra, and a faceface with one NY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.67 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.75 Å. In the fifth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four FeY3Fe9 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four FeY3Fe9 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with fourteen FeY3Fe9 cuboctahedra, edges with two equivalent FeY3Fe9 cuboctahedra, faces with ten FeY3Fe9 cuboctahedra, faces with two equivalent CY2Fe4 octahedra, and faces with two equivalent NY2Fe4 octahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.46 Å. The Fe–C bond length is 1.84 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. The Fe–Fe bond length is 2.49 Å. The Fe–N bond length is 1.88 Å. In the tenth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, corners with two equivalent NY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, an edgeedge with one CY2Fe4 octahedra, an edgeedge with one NY2Fe4 octahedra, and faces with nine FeY3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY3Fe9 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with two equivalent FeY2Fe10 cuboctahedra, and faces with six FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with ten FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with two equivalent FeY2Fe10 cuboctahedra, and faces with six FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

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Materials Data on Y3Sn by Materials Project

Y3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight equivalent Y and six equivalent Sn atoms. All Y–Y bond lengths are 3.33 Å. All Y–Sn bond lengths are 3.85 Å. In the second Y site, Y is bonded to four equivalent Y and four equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing YY4Sn4 tetrahedra. All Y–Sn bond lengths are 3.33 Å. Sn is bonded in a distorted body-centered cubic geometry to fourteen Y atoms.

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Materials Data on Y2Al3Fe14 by Materials Project

Y2Fe14Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.90–3.27 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Al atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.16 Å. All Y–Al bond lengths are 3.21 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Y, ten Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.27–2.88 Å. All Fe–Al bond lengths are 2.63 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Y, seven Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. Both Fe–Al bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Y, seven Fe, and two equivalent Al atoms. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.47 Å. Al is bonded to two equivalent Y and ten Fe atoms to form a mixture of distorted face and corner-sharing AlY2Fe10 cuboctahedra.

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Materials Data on Y2Co14Cu3 by Materials Project

Y2Co14Cu3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.94–3.17 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Co and six equivalent Cu atoms. There are a spread of Y–Co bond distances ranging from 2.94–3.13 Å. All Y–Cu bond lengths are 3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Y, ten Co, and three equivalent Cu atoms. There are a spread of Co–Co bond distances ranging from 2.27–2.68 Å. All Co–Cu bond lengths are 2.56 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Y, eight Co, and two equivalent Cu atoms. There are a spread of Co–Co bond distances ranging from 2.33–2.60 Å. Both Co–Cu bond lengths are 2.41 Å. In the third Co site, Co is bonded to three Y, seven Co, and two equivalent Cu atoms to form distorted CoY3Co7Cu2 cuboctahedra that share corners with five equivalent CuY2Co10 cuboctahedra, corners with ten equivalent CoY3Co7Cu2 cuboctahedra, edges with three equivalent CuY2Co10 cuboctahedra, edges with five equivalent CoY3Co7Cu2 cuboctahedra, faces with two equivalent CuY2Co10 cuboctahedra, and faces with eight equivalent CoY3Co7Cu2 cuboctahedra. Both Co–Co bond lengths are 2.34 Å. Both Co–Cu bond lengths are 2.44 Å. Cu is bonded to two equivalent Y and ten Co atoms to form CuY2Co10 cuboctahedra that share corners with four equivalent CuY2Co10 cuboctahedra, corners with ten equivalent CoY3Co7Cu2 cuboctahedra, edges with six equivalent CoY3Co7Cu2 cuboctahedra, faces with four equivalent CoY3Co7Cu2 cuboctahedra, and faces with six equivalent CuY2Co10 cuboctahedra.

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Materials Data on Y2Ni7 by Materials Project

Y2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.81–3.15 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–3.25 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. There are three shorter (2.41 Å) and three longer (2.44 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with twelve equivalent NiY5Ni7 cuboctahedra, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with eighteen equivalent NiY5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiY5Ni7 cuboctahedra, edges with ten NiY5Ni7 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.48 Å. In the fourth Ni site, Ni is bonded to five Y and seven Ni atoms to form distorted NiY5Ni7 cuboctahedra that share corners with seventeen NiY6Ni6 cuboctahedra, edges with eight NiY4Ni8 cuboctahedra, and faces with fourteen NiY6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.47 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms.

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Materials Data on Y2Ge2Ru by Materials Project

Y2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Y–Ru bond lengths are 3.30 Å. There are a spread of Y–Ge bond distances ranging from 2.92–3.24 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Y–Ru bond distances ranging from 3.07–3.18 Å. There are a spread of Y–Ge bond distances ranging from 2.95–3.44 Å. Ru is bonded in a 10-coordinate geometry to six Y and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.63 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Y, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.80 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Y, one Ru, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

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Materials Data on Pr7Y(Fe14B)4 by Materials Project

Pr7Y(Fe14B)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 1-coordinate geometry to one Y, sixteen Fe, and one B atom. The Pr–Y bond length is 3.78 Å. There are a spread of Pr–Fe bond distances ranging from 3.07–3.41 Å. The Pr–B bond length is 2.91 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Pr–Fe bond distances ranging from 3.08–3.38 Å. The Pr–B bond length is 2.92 Å. In the third Pr site, Pr is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Pr–Fe bond distances ranging from 3.07–3.38 Å. The Pr–B bond length is 2.91 Å. In the fourth Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Pr–Fe bond distances ranging from 3.04–3.27 Å. Both Pr–B bond lengths are 3.26 Å. In the fifth Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Fe and two B atoms. There are a spread of Pr–Fe bond distances ranging from 3.05–3.27 Å. Both Pr–B bond lengths are 3.26 Å. Y is bonded in a 12-coordinate geometry to two equivalent Pr, sixteen Fe, and two equivalent B atoms. There are a spread of Y–Fe bond distances ranging from 3.02–3.27 Å. Both Y–B bond lengths are 3.24 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Pr, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.76 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Pr and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.78 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Pr and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.78 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Pr, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.54 Å. In the fifth Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with eight FePr3YFe8 cuboctahedra, an edgeedge with one FePr3Fe9 cuboctahedra, and faces with ten FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.53 Å. In the sixth Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with eight FePr4Fe8 cuboctahedra, edges with two FePr3Fe9 cuboctahedra, and faces with ten FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.53 Å. In the seventh Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with ten FePr4Fe8 cuboctahedra, edges with two FePr3Fe9 cuboctahedra, and faces with ten FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.53 Å. In the eighth Fe site, Fe is bonded to two equivalent Pr, one Y, and nine Fe atoms to form distorted FePr2YFe9 cuboctahedra that share corners with fourteen FePr4Fe8 cuboctahedra, an edgeedge with one FePr3Fe9 cuboctahedra, and faces with ten FePr3YFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.57 Å. In the ninth Fe site, Fe is bonded to three Pr and nine Fe atoms to form distorted FePr3Fe9 cuboctahedra that share corners with ten FePr3YFe8 cuboctahedra, edges with three FePr2YFe9 cuboctahedra, and faces with ten FePr3YFe8 cuboctahedra. There are one shorter (2.51 Å) and two longer (2.57 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form distorted FePr3Fe9 cuboctahedra that share corners with thirteen FePr3YFe8 cuboctahedra, edges with three FePr3Fe9 cuboctahedra, and faces with ten FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.58 Å. In the eleventh Fe site, Fe is bonded in a distorted single-bond geometry to one Pr, one Y, seven Fe, and one B atom. The Fe–Fe bond length is 2.57 Å. The Fe–B bond length is 2.10 Å. In the twelfth Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, seven Fe, and one B atom. The Fe–Fe bond length is 2.59 Å. The Fe–B bond length is 2.10 Å. In the thirteenth Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, seven Fe, and one B atom. The Fe–Fe bond length is 2.58 Å. The Fe–B bond length is 2.10 Å. In the fourteenth Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, seven Fe, and one B atom. The Fe–Fe bond length is 2.59 Å. The Fe–B bond length is 2.10 Å. In the fifteenth Fe site, Fe is bonded in a distorted L-shaped geometry to one Pr, one Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixteenth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Pr, four Fe, and two B atoms. Both Fe–B bond lengths are 2.07 Å. In the seventeenth Fe site, Fe is bonded to three Pr, one Y, and eight Fe atoms to form FePr3YFe8 cuboctahedra that share corners with sixteen FePr3YFe8 cuboctahedra and faces with ten FePr2YFe9 cuboctahedra. In the eighteenth Fe site, Fe is bonded to four Pr and eight Fe atoms to form FePr4Fe8 cuboctahedra that share corners with twenty FePr4Fe8 cuboctahedra and faces with ten FePr3Fe9 cuboctahedra. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Pr, one Y, and six Fe atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Pr and six Fe atoms. In the third B site, B is bonded in a 6-coordinate geometry to three Pr and six Fe atoms.

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Materials Data on NdY3(Co4B)4 by Materials Project

NdY3(Co4B)4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Nd–Co bond lengths are 2.91 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Y–Co bond lengths are 2.91 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Co and six equivalent B atoms. All Y–Co bond lengths are 2.91 Å. All Y–B bond lengths are 2.91 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.46 Å. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.45 Å. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Y and six Co atoms.

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Materials Data on Y5Tl3 by Materials Project

Y5Tl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Tl atoms. All Y–Tl bond lengths are 3.22 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.17–3.70 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.16–3.70 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Y atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Y atoms.

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Materials Data on Y3P by Materials Project

PY3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent P atoms to form distorted YY8P4 cuboctahedra that share corners with twelve equivalent YY8P4 cuboctahedra, edges with eight equivalent YY8P4 cuboctahedra, edges with eight equivalent PY12 cuboctahedra, faces with four equivalent PY12 cuboctahedra, and faces with ten equivalent YY8P4 cuboctahedra. There are four shorter (3.13 Å) and four longer (3.39 Å) Y–Y bond lengths. All Y–P bond lengths are 3.39 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent P atoms. All Y–P bond lengths are 3.13 Å. P is bonded to twelve Y atoms to form PY12 cuboctahedra that share corners with four equivalent PY12 cuboctahedra, edges with eight equivalent PY12 cuboctahedra, edges with sixteen equivalent YY8P4 cuboctahedra, faces with four equivalent PY12 cuboctahedra, and faces with eight equivalent YY8P4 cuboctahedra.

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Materials Data on Y2Cr2Fe15 by Materials Project

Y2Fe15Cr2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Y–Cr bond lengths are 3.06 Å. There are a spread of Y–Fe bond distances ranging from 2.99–3.19 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.25 Å. Cr is bonded in a 1-coordinate geometry to one Y, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.18 Å. There are a spread of Cr–Fe bond distances ranging from 2.61–2.71 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, two equivalent Cr, and eight Fe atoms to form FeY2Cr2Fe8 cuboctahedra that share corners with twenty-two FeY3CrFe8 cuboctahedra, edges with ten FeY3CrFe8 cuboctahedra, and faces with eighteen FeY2Cr2Fe8 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.44 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to three Y, one Cr, and eight Fe atoms to form distorted FeY3CrFe8 cuboctahedra that share corners with twenty-three FeY3CrFe8 cuboctahedra, edges with ten FeY3CrFe8 cuboctahedra, and faces with twenty FeY2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the third Fe site, Fe is bonded to two Y, two equivalent Cr, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Cr2Fe8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.52 Å) Fe–Fe bond lengths.

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Materials Data on Y3Ga9Pt2 by Materials Project

Y3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share edges with two equivalent GaY4Ga4Pt4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.24 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Y–Pt bond lengths are 3.09 Å. There are a spread of Y–Ga bond distances ranging from 3.09–3.45 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.60–2.85 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Y, four equivalent Pt, and four equivalent Ga atoms to form GaY4Ga4Pt4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pt, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Si3Rh2 by Materials Project

Y3Rh2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to four equivalent Rh and six Si atoms. There are a spread of Y–Rh bond distances ranging from 3.08–3.16 Å. There are a spread of Y–Si bond distances ranging from 2.96–3.10 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to four equivalent Rh and five Si atoms. All Y–Rh bond lengths are 3.22 Å. There are a spread of Y–Si bond distances ranging from 2.94–3.29 Å. Rh is bonded in a 10-coordinate geometry to six Y and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.66 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Y, three equivalent Rh, and one Si atom. The Si–Si bond length is 2.60 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y12Si5S28 by Materials Project

Y12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.02 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.99 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.96 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.05 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.71–3.00 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–2.99 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.67–3.08 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.29 Å. In the ninth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.28 Å. In the tenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–3.05 Å. In the eleventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.27 Å. In the twelfth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–3.12 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.13–2.15 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Si–S bond distances ranging from 2.31–2.40 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the second S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the third S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the fourth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twentieth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-second S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chemical Robotics Enabled Exploration of Stability in Multicomponent Lead Halide Perovskites via Machine Learning

Metal halide perovskites have attracted immense interest as a promising material for a variety of optoelectronic and sensing applications. However, issues regarding long-term stability have emerged as the key bottleneck for commercialization. Here, we develop an automated experimental workflow based on combinatorial synthesis and rapid throughput characterization to explore long-term stability of these materials in ambient conditions. We apply it to four model perovskite systems: MA x FA y Cs 1–x–y PbBr 3 , MA x FA y Cs 1–x–y PbI 3 , Cs x FA y MA 1–x–y Pb(Br x+y I 1–x–y ) 3 , and Cs x MA y FA 1–x–y Pb(I x+y Br 1–x–y ) 3 . Non-negative matrix factorization and Gaussian process regression are used to interpolate the photoluminescent behavior of the phase diagram. This interpolative regression analysis helps to distinguish mixtures that form solid solutions from those that segregate into multiple materials, pointing out the most stable regions of the phase diagram. Here, we find stability dependence on composition to be nonuniform within the composition space, suggesting the presence of potential preferential compositional regions. This proposed workflow is universal and can be applied to other solution-processable materials.

36 MATERIALS SCIENCE↗