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DOE OSTI2020

Materials Data on LaTh4OF19 by Materials Project

Th4LaOF19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to one O and eight F atoms. The Th–O bond length is 2.73 Å. There are a spread of Th–F bond distances ranging from 2.31–2.42 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Th–F bond distances ranging from 2.30–2.47 Å. In the third Th site, Th is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Th–F bond distances ranging from 2.29–2.60 Å. La is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of La–F bond distances ranging from 2.36–2.66 Å. O is bonded in a single-bond geometry to one Th atom. There are fourteen inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two Th and one La atom. In the second F site, F is bonded in a linear geometry to two equivalent Th atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Th and one La atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fifth F site, F is bonded in a trigonal planar geometry to two Th and one La atom. In the sixth F site, F is bonded in a trigonal planar geometry to two equivalent Th and one La atom. In the seventh F site, F is bonded in a trigonal planar geometry to three Th atoms. In the eighth F site, F is bonded in a trigonal planar geometry to two Th and one La atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Th and one La atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Th and one La atom. In the eleventh F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the twelfth F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to two Th atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Th4Cu6Sn7 by Materials Project

Th4Cu6Sn7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Cu and eight Sn atoms to form a mixture of face and corner-sharing ThCu4Sn8 cuboctahedra. All Th–Cu bond lengths are 3.20 Å. There are four shorter (3.22 Å) and four longer (3.40 Å) Th–Sn bond lengths. In the second Th site, Th is bonded to four equivalent Cu and eight Sn atoms to form a mixture of face and corner-sharing ThCu4Sn8 cuboctahedra. All Th–Cu bond lengths are 3.20 Å. There are four shorter (3.23 Å) and four longer (3.38 Å) Th–Sn bond lengths. In the third Th site, Th is bonded in a 12-coordinate geometry to eight Cu and four equivalent Sn atoms. There are four shorter (3.00 Å) and four longer (3.23 Å) Th–Cu bond lengths. All Th–Sn bond lengths are 3.42 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.35 Å) and four longer (3.40 Å) Th–Cu bond lengths. There are four shorter (3.33 Å) and four longer (3.59 Å) Th–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Th and two equivalent Sn atoms. Both Cu–Sn bond lengths are 2.68 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four Th and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.70 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.85 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Th and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.67 Å) Cu–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Th, two equivalent Cu, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Th, two equivalent Cu, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Th and five Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Cu atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCr2O10 by Materials Project

ThCr2O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.32–2.62 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.27–2.86 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.69 Å. In the third Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.68 Å. In the fourth Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one O atom. The O–O bond length is 2.04 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the ninth O site, O is bonded in a single-bond geometry to one Cr atom. In the tenth O site, O is bonded in a linear geometry to one Th and one Cr atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Th atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom.

36 MATERIALS SCIENCE↗
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Materials Data on ThGeSe by Materials Project

ThGeSe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to four Ge and five Se atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Th–Se bond lengths. In the second Th site, Th is bonded in a 9-coordinate geometry to four Ge and five Se atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Th–Se bond lengths. In the third Th site, Th is bonded in a 9-coordinate geometry to four Ge and five Se atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.03 Å) and one longer (3.15 Å) Th–Se bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Ge atoms. In the third Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the fourth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. In the second Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. In the third Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. All Se–Th bond lengths are 3.03 Å. In the fourth Se site, Se is bonded to five Th atoms to form a mixture of distorted corner and edge-sharing SeTh5 trigonal bipyramids. The Se–Th bond length is 3.15 Å.

36 MATERIALS SCIENCE↗
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Materials Data on ThSiS by Materials Project

ThSiS crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the second Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the third Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the fourth Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Si atoms. All Si–Si bond lengths are 2.76 Å. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Si atoms. There are four inequivalent S sites. In the first S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the second S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the third S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the fourth S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Th6Cd7 by Materials Project

Th6Cd7 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to seven Th and eight Cd atoms. There are a spread of Th–Th bond distances ranging from 3.27–3.78 Å. There are a spread of Th–Cd bond distances ranging from 3.42–3.58 Å. In the second Th site, Th is bonded in a 10-coordinate geometry to six Th and ten Cd atoms. There are a spread of Th–Th bond distances ranging from 3.56–3.90 Å. There are a spread of Th–Cd bond distances ranging from 3.45–3.70 Å. In the third Th site, Th is bonded in a 7-coordinate geometry to eight Th and six Cd atoms. The Th–Th bond length is 3.11 Å. There are a spread of Th–Cd bond distances ranging from 3.35–3.39 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six Th and six Cd atoms to form CdTh6Cd6 cuboctahedra that share corners with ten CdTh7Cd5 cuboctahedra, edges with two equivalent CdTh6Cd6 cuboctahedra, and faces with sixteen CdTh7Cd5 cuboctahedra. There are four shorter (3.04 Å) and two longer (3.05 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to seven Th and five Cd atoms to form CdTh7Cd5 cuboctahedra that share corners with twelve CdTh6Cd6 cuboctahedra, edges with three equivalent CdTh7Cd5 cuboctahedra, and faces with fourteen CdTh6Cd6 cuboctahedra. There are two shorter (3.03 Å) and two longer (3.04 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Th and five Cd atoms to form CdTh7Cd5 cuboctahedra that share corners with thirteen CdTh6Cd6 cuboctahedra, edges with five equivalent CdTh7Cd5 cuboctahedra, and faces with thirteen CdTh6Cd6 cuboctahedra. There are one shorter (2.95 Å) and one longer (3.09 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on ThScFe6 by Materials Project

ThScFe6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to three equivalent Sc and twelve Fe atoms. All Th–Sc bond lengths are 3.16 Å. There are a spread of Th–Fe bond distances ranging from 2.91–2.99 Å. In the second Th site, Th is bonded in a distorted hexagonal planar geometry to one Sc and eighteen Fe atoms. The Th–Sc bond length is 3.44 Å. There are six shorter (2.91 Å) and twelve longer (3.26 Å) Th–Fe bond lengths. In the third Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.91–3.31 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Sc–Fe bond distances ranging from 2.89–2.96 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Th and twelve Fe atoms. There are a spread of Sc–Fe bond distances ranging from 2.87–3.06 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Sc–Fe bond distances ranging from 2.89–2.96 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form distorted FeTh3Fe9 cuboctahedra that share corners with fifteen FeSc6Fe6 cuboctahedra, edges with six equivalent FeTh3Fe9 cuboctahedra, and faces with nineteen FeTh3Sc3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.91 Å. In the second Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form distorted FeTh3Fe9 cuboctahedra that share corners with eighteen FeTh3Sc3Fe6 cuboctahedra, edges with six equivalent FeTh3Fe9 cuboctahedra, and faces with twenty-two FeSc6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.91 Å. In the third Fe site, Fe is bonded to six Sc and six Fe atoms to form FeSc6Fe6 cuboctahedra that share corners with eighteen FeTh3Fe9 cuboctahedra, edges with six equivalent FeSc6Fe6 cuboctahedra, and faces with nineteen FeTh3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded to three equivalent Th, three equivalent Sc, and six Fe atoms to form FeTh3Sc3Fe6 cuboctahedra that share corners with fifteen FeTh3Fe9 cuboctahedra, edges with six equivalent FeTh3Sc3Fe6 cuboctahedra, and faces with twenty FeTh3Fe9 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Th, three Sc, and seven Fe atoms to form FeTh2Sc3Fe7 cuboctahedra that share corners with nineteen FeTh3Fe9 cuboctahedra, edges with eight FeTh2Sc3Fe7 cuboctahedra, and faces with seventeen FeTh3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.56 Å. In the sixth Fe site, Fe is bonded to three Th, two equivalent Sc, and seven Fe atoms to form distorted FeTh3Sc2Fe7 cuboctahedra that share corners with twenty-one FeTh3Fe9 cuboctahedra, edges with eight FeTh2Sc3Fe7 cuboctahedra, and faces with twenty FeTh3Fe9 cuboctahedra. There are two shorter (2.51 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Th, three Sc, and seven Fe atoms to form FeTh2Sc3Fe7 cuboctahedra that share corners with twenty-one FeTh3Fe9 cuboctahedra, edges with eight FeTh2Sc3Fe7 cuboctahedra, and faces with twenty FeTh3Fe9 cuboctahedra. There are two shorter (2.51 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded to four Th, one Sc, and seven Fe atoms to form distorted FeTh4ScFe7 cuboctahedra that share corners with nineteen FeTh3Fe9 cuboctahedra, edges with eight FeTh4ScFe7 cuboctahedra, and faces with seventeen FeTh3Fe9 cuboctahedra. There are three shorter (2.51 Å) and two longer (2.53 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTh3Fe9 cuboctahedra. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTh3Ru8 by Materials Project

Th3LaRu8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to four Th and twelve Ru atoms. All Th–Th bond lengths are 3.35 Å. There are a spread of Th–Ru bond distances ranging from 3.16–3.20 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to three equivalent Th, one La, and twelve Ru atoms. The Th–La bond length is 3.28 Å. There are a spread of Th–Ru bond distances ranging from 3.16–3.21 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to one Th, three equivalent La, and twelve Ru atoms. All Th–La bond lengths are 3.33 Å. There are a spread of Th–Ru bond distances ranging from 3.18–3.22 Å. La is bonded in a 12-coordinate geometry to four Th and twelve Ru atoms. There are nine shorter (3.20 Å) and three longer (3.21 Å) La–Ru bond lengths. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded to four Th, two equivalent La, and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLa2Th4Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.70–2.74 Å. In the second Ru site, Ru is bonded to five Th, one La, and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLaTh5Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.70–2.74 Å. In the third Ru site, Ru is bonded to three equivalent Th, three equivalent La, and six Ru atoms to form RuLa3Th3Ru6 cuboctahedra that share corners with eighteen RuLa2Th4Ru6 cuboctahedra, edges with six equivalent RuLa3Th3Ru6 cuboctahedra, and faces with eighteen RuLa2Th4Ru6 cuboctahedra. In the fourth Ru site, Ru is bonded to six Th and six Ru atoms to form RuTh6Ru6 cuboctahedra that share corners with eighteen RuLa2Th4Ru6 cuboctahedra, edges with six equivalent RuTh6Ru6 cuboctahedra, and faces with eighteen RuLa2Th4Ru6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCoSi by Materials Project

ThCoSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. In the second Th site, Th is bonded to six Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. In the third Th site, Th is bonded to six Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. In the fourth Th site, Th is bonded to six Co and six equivalent Si atoms to form a mixture of face and edge-sharing ThCo6Si6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.16 Å) Th–Co bond lengths. There are four shorter (3.08 Å) and two longer (3.12 Å) Th–Si bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Th and three equivalent Si atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Th and three equivalent Si atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to six Th and three equivalent Si atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. Si is bonded in a 9-coordinate geometry to six Th and three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLuTh2(BRh)16 by Materials Project

Th2LuY(RhB)16 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Th–Rh bond distances ranging from 3.00–3.20 Å. There are a spread of Th–B bond distances ranging from 3.04–3.19 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Th–Rh bond distances ranging from 3.00–3.21 Å. There are a spread of Th–B bond distances ranging from 3.04–3.20 Å. Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Lu–Rh bond distances ranging from 2.94–3.19 Å. There are a spread of Lu–B bond distances ranging from 3.04–3.16 Å. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Y–Rh bond distances ranging from 2.96–3.20 Å. There are a spread of Y–B bond distances ranging from 3.04–3.16 Å. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Lu, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.23–2.30 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Lu, one Y, and five B atoms. There are two shorter (2.22 Å) and three longer (2.23 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to three Th and five B atoms. There are four shorter (2.24 Å) and one longer (2.28 Å) Rh–B bond lengths. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Lu, and five B atoms. There are four shorter (2.23 Å) and one longer (2.31 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.25 Å. In the seventh Rh site, Rh is bonded in a 5-coordinate geometry to three Th and five B atoms. There are four shorter (2.24 Å) and one longer (2.28 Å) Rh–B bond lengths. In the eighth Rh site, Rh is bonded in a 5-coordinate geometry to one Lu, two equivalent Y, and five B atoms. There are four shorter (2.22 Å) and one longer (2.26 Å) Rh–B bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Lu, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Y, five Rh, and one B atom. The B–B bond length is 1.79 Å. In the third B site, B is bonded in a 6-coordinate geometry to three Th, five Rh, and one B atom. The B–B bond length is 1.77 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to one Lu, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Lu, five Rh, and one B atom. The B–B bond length is 1.79 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the seventh B site, B is bonded in a 6-coordinate geometry to two equivalent Lu, one Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the eighth B site, B is bonded in a 6-coordinate geometry to three Th, five Rh, and one B atom. The B–B bond length is 1.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTh by Materials Project

ThY is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six equivalent Y atoms to form ThY6Th6 cuboctahedra that share corners with twelve ThY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, edges with twelve equivalent YY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with twelve equivalent YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. In the second Th site, Th is bonded to six equivalent Th and six Y atoms to form ThY6Th6 cuboctahedra that share corners with five equivalent YY10Th6 cuboctahedra, corners with twelve ThY6Th6 cuboctahedra, edges with ten YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with fifteen YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. In the third Th site, Th is bonded to six equivalent Th and six Y atoms to form ThY6Th6 cuboctahedra that share corners with five equivalent YY10Th6 cuboctahedra, corners with twelve ThY6Th6 cuboctahedra, edges with ten YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with fifteen YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Th and six equivalent Y atoms to form YY6Th6 cuboctahedra that share corners with twelve YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, edges with twelve YY6Th6 cuboctahedra, faces with six equivalent YY6Th6 cuboctahedra, and faces with twelve ThY6Th6 cuboctahedra. All Y–Y bond lengths are 3.56 Å. In the second Y site, Y is bonded to six Th and ten equivalent Y atoms to form YY10Th6 cuboctahedra that share corners with ten ThY6Th6 cuboctahedra, corners with twelve YY6Th6 cuboctahedra, edges with eight ThY6Th6 cuboctahedra, edges with sixteen YY6Th6 cuboctahedra, faces with sixteen equivalent YY10Th6 cuboctahedra, and faces with eighteen ThY6Th6 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.56–7.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th5OF19 by Materials Project

Th5OF19 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to one O and eight F atoms. The Th–O bond length is 2.19 Å. There are a spread of Th–F bond distances ranging from 2.29–2.55 Å. In the second Th site, Th is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Th–F bond distances ranging from 2.17–2.65 Å. In the third Th site, Th is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Th–F bond distances ranging from 2.24–2.53 Å. O is bonded in a single-bond geometry to one Th atom. There are eight inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Th atoms. In the second F site, F is bonded in a linear geometry to two equivalent Th atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Th atoms. In the fourth F site, F is bonded in a distorted linear geometry to two Th atoms. In the fifth F site, F is bonded in a distorted linear geometry to two Th atoms. In the sixth F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the seventh F site, F is bonded in a trigonal planar geometry to three Th atoms. In the eighth F site, F is bonded in a trigonal planar geometry to three Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCu6 by Materials Project

ThCu6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.90–3.41 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.91–3.40 Å. There are twelve inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.25 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.21 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Th and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.80 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Th and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.79 Å. In the fifth Cu site, Cu is bonded in a 2-coordinate geometry to four Th and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.69 Å. In the sixth Cu site, Cu is bonded in a 2-coordinate geometry to four Th and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.69 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.58 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.58 Å. In the ninth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.71 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.71 Å) Cu–Cu bond lengths. In the eleventh Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. In the twelfth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2P3O13 by Materials Project

Th2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.26–2.96 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.28–2.70 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the fifth O site, O is bonded in a linear geometry to one Th and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Th and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Th and one P atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th7Pt3 by Materials Project

Th7Pt3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a 3-coordinate geometry to three Pt atoms. All Th–Pt bond lengths are 3.08 Å. In the second Th site, Th is bonded in a 3-coordinate geometry to three Pt atoms. There are two shorter (2.94 Å) and one longer (3.00 Å) Th–Pt bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to three Pt atoms. There are two shorter (2.94 Å) and one longer (3.00 Å) Th–Pt bond lengths. In the fourth Th site, Th is bonded in a distorted L-shaped geometry to two equivalent Pt atoms. Both Th–Pt bond lengths are 2.97 Å. In the fifth Th site, Th is bonded in a distorted L-shaped geometry to two Pt atoms. Both Th–Pt bond lengths are 2.97 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six Th atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTh by Materials Project

ThEr is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Er atoms to form ThEr6Th6 cuboctahedra that share corners with twelve ThEr6Th6 cuboctahedra, edges with twelve ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with twelve ErEr6Th6 cuboctahedra. All Th–Th bond lengths are 3.54 Å. All Th–Er bond lengths are 3.53 Å. In the second Th site, Th is bonded to ten equivalent Th and six Er atoms to form ThEr6Th10 cuboctahedra that share corners with ten ErEr6Th6 cuboctahedra, corners with twelve ThEr6Th6 cuboctahedra, edges with eight ErEr6Th6 cuboctahedra, edges with sixteen ThEr6Th6 cuboctahedra, faces with sixteen equivalent ThEr6Th10 cuboctahedra, and faces with eighteen ErEr6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.54–7.08 Å. All Th–Er bond lengths are 3.53 Å. There are three inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Th and six equivalent Er atoms to form ErEr6Th6 cuboctahedra that share corners with twelve ErEr6Th6 cuboctahedra, edges with twelve equivalent ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ErEr6Th6 cuboctahedra, and faces with twelve equivalent ThEr6Th6 cuboctahedra. All Er–Er bond lengths are 3.54 Å. In the second Er site, Er is bonded to six Th and six equivalent Er atoms to form ErEr6Th6 cuboctahedra that share corners with five equivalent ThEr6Th10 cuboctahedra, corners with twelve ErEr6Th6 cuboctahedra, edges with ten ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ErEr6Th6 cuboctahedra, and faces with fifteen ThEr6Th6 cuboctahedra. All Er–Th bond lengths are 3.53 Å. All Er–Er bond lengths are 3.54 Å. In the third Er site, Er is bonded to six Th and six equivalent Er atoms to form ErEr6Th6 cuboctahedra that share corners with five equivalent ThEr6Th10 cuboctahedra, corners with twelve ErEr6Th6 cuboctahedra, edges with ten ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ErEr6Th6 cuboctahedra, and faces with fifteen ThEr6Th6 cuboctahedra. All Er–Er bond lengths are 3.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Th5OF22 by Materials Project

(Li2Th5F22)2O2 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional and consists of two water molecules and one Li2Th5F22 framework. In the Li2Th5F22 framework, Li is bonded to six F atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–F bond distances ranging from 1.73–2.00 Å. There are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Th–F bond distances ranging from 2.32–2.51 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Th–F bond distances ranging from 2.32–2.50 Å. In the third Th site, Th is bonded in a 8-coordinate geometry to eight F atoms. All Th–F bond lengths are 2.39 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to one Li and two Th atoms. In the second F site, F is bonded in a distorted linear geometry to two equivalent Li and two equivalent Th atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fifth F site, F is bonded in a linear geometry to two Th atoms. In the sixth F site, F is bonded in a distorted T-shaped geometry to one Li and two Th atoms. In the seventh F site, F is bonded in a distorted linear geometry to two equivalent Li and two equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTh by Materials Project

ThNd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Nd atoms to form ThNd6Th6 cuboctahedra that share corners with twelve ThNd6Th6 cuboctahedra, edges with twelve ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent ThNd6Th6 cuboctahedra, and faces with twelve NdNd6Th6 cuboctahedra. All Th–Th bond lengths are 3.59 Å. All Th–Nd bond lengths are 3.63 Å. In the second Th site, Th is bonded to ten equivalent Th and six Nd atoms to form ThNd6Th10 cuboctahedra that share corners with ten NdNd6Th6 cuboctahedra, corners with twelve ThNd6Th6 cuboctahedra, edges with eight NdNd6Th6 cuboctahedra, edges with sixteen ThNd6Th6 cuboctahedra, faces with sixteen equivalent ThNd6Th10 cuboctahedra, and faces with eighteen NdNd6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.59–7.18 Å. All Th–Nd bond lengths are 3.63 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six equivalent Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with twelve NdNd6Th6 cuboctahedra, edges with twelve equivalent ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with twelve equivalent ThNd6Th6 cuboctahedra. All Nd–Nd bond lengths are 3.59 Å. In the second Nd site, Nd is bonded to six Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with five equivalent ThNd6Th10 cuboctahedra, corners with twelve NdNd6Th6 cuboctahedra, edges with ten ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with fifteen ThNd6Th6 cuboctahedra. All Nd–Th bond lengths are 3.63 Å. All Nd–Nd bond lengths are 3.59 Å. In the third Nd site, Nd is bonded to six Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with five equivalent ThNd6Th10 cuboctahedra, corners with twelve NdNd6Th6 cuboctahedra, edges with ten ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with fifteen ThNd6Th6 cuboctahedra. All Nd–Nd bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗