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DOE OSTI2020

Materials Data on ThSiSe by Materials Project

ThSiSe crystallizes in the tetragonal I4/mmm 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 four Si and five Se atoms. All Th–Si bond lengths are 3.04 Å. There are four shorter (3.02 Å) and one longer (3.24 Å) Th–Se bond lengths. In the second Th site, Th is bonded in a 9-coordinate geometry to four Si and five Se atoms. All Th–Si bond lengths are 3.04 Å. There are four shorter (3.02 Å) and one longer (3.24 Å) Th–Se bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Si atoms. All Si–Si bond lengths are 2.83 Å. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Si atoms. In the third Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Si atoms. All Si–Si bond lengths are 2.83 Å. In the fourth Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Si atoms. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Th atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to five Th atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to five Th atoms. There are four shorter (3.02 Å) and one longer (3.24 Å) Se–Th bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSc by Materials Project

ThSc 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 Sc atoms to form ThTh6Sc6 cuboctahedra that share corners with twelve ThTh6Sc6 cuboctahedra, edges with twelve ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ThTh6Sc6 cuboctahedra, and faces with twelve ScTh6Sc6 cuboctahedra. All Th–Th bond lengths are 3.46 Å. All Th–Sc bond lengths are 3.39 Å. In the second Th site, Th is bonded to ten equivalent Th and six Sc atoms to form ThTh10Sc6 cuboctahedra that share corners with ten ScTh6Sc6 cuboctahedra, corners with twelve ThTh6Sc6 cuboctahedra, edges with eight ScTh6Sc6 cuboctahedra, edges with sixteen ThTh6Sc6 cuboctahedra, faces with sixteen equivalent ThTh10Sc6 cuboctahedra, and faces with eighteen ScTh6Sc6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.46–6.92 Å. All Th–Sc bond lengths are 3.39 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Th and six equivalent Sc atoms to form ScTh6Sc6 cuboctahedra that share corners with twelve ScTh6Sc6 cuboctahedra, edges with twelve equivalent ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ScTh6Sc6 cuboctahedra, and faces with twelve equivalent ThTh6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.46 Å. In the second Sc site, Sc is bonded to six Th and six equivalent Sc atoms to form ScTh6Sc6 cuboctahedra that share corners with five equivalent ThTh10Sc6 cuboctahedra, corners with twelve ScTh6Sc6 cuboctahedra, edges with ten ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ScTh6Sc6 cuboctahedra, and faces with fifteen ThTh6Sc6 cuboctahedra. All Sc–Th bond lengths are 3.39 Å. All Sc–Sc bond lengths are 3.46 Å. In the third Sc site, Sc is bonded to six Th and six equivalent Sc atoms to form ScTh6Sc6 cuboctahedra that share corners with five equivalent ThTh10Sc6 cuboctahedra, corners with twelve ScTh6Sc6 cuboctahedra, edges with ten ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ScTh6Sc6 cuboctahedra, and faces with fifteen ThTh6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuTh by Materials Project

PuTh is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to six equivalent Pu and six equivalent Th atoms to form PuPu6Th6 cuboctahedra that share corners with twelve PuPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, edges with twelve equivalent ThPu6Th6 cuboctahedra, faces with six equivalent PuPu6Th6 cuboctahedra, and faces with twelve equivalent ThPu6Th6 cuboctahedra. All Pu–Pu bond lengths are 3.49 Å. All Pu–Th bond lengths are 3.45 Å. In the second Pu site, Pu is bonded to six equivalent Pu and six Th atoms to form PuPu6Th6 cuboctahedra that share corners with five equivalent ThPu6Th10 cuboctahedra, corners with twelve PuPu6Th6 cuboctahedra, edges with ten ThPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, faces with six equivalent PuPu6Th6 cuboctahedra, and faces with fifteen ThPu6Th6 cuboctahedra. All Pu–Pu bond lengths are 3.49 Å. All Pu–Th bond lengths are 3.45 Å. In the third Pu site, Pu is bonded to six equivalent Pu and six Th atoms to form PuPu6Th6 cuboctahedra that share corners with five equivalent ThPu6Th10 cuboctahedra, corners with twelve PuPu6Th6 cuboctahedra, edges with ten ThPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, faces with six equivalent PuPu6Th6 cuboctahedra, and faces with fifteen ThPu6Th6 cuboctahedra. All Pu–Pu bond lengths are 3.49 Å. All Pu–Th bond lengths are 3.45 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded to six Pu and six equivalent Th atoms to form ThPu6Th6 cuboctahedra that share corners with twelve ThPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, edges with twelve ThPu6Th6 cuboctahedra, faces with six equivalent ThPu6Th6 cuboctahedra, and faces with twelve PuPu6Th6 cuboctahedra. All Th–Th bond lengths are 3.49 Å. In the second Th site, Th is bonded to six Pu and ten equivalent Th atoms to form ThPu6Th10 cuboctahedra that share corners with ten PuPu6Th6 cuboctahedra, corners with twelve ThPu6Th6 cuboctahedra, edges with eight PuPu6Th6 cuboctahedra, edges with sixteen ThPu6Th6 cuboctahedra, faces with sixteen equivalent ThPu6Th10 cuboctahedra, and faces with eighteen PuPu6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.49–6.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuTh by Materials Project

ThLu 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 Lu atoms to form ThLu6Th6 cuboctahedra that share corners with twelve ThLu6Th6 cuboctahedra, edges with twelve ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent ThLu6Th6 cuboctahedra, and faces with twelve LuLu6Th6 cuboctahedra. All Th–Th bond lengths are 3.52 Å. All Th–Lu bond lengths are 3.50 Å. In the second Th site, Th is bonded to ten equivalent Th and six Lu atoms to form ThLu6Th10 cuboctahedra that share corners with ten LuLu6Th6 cuboctahedra, corners with twelve ThLu6Th6 cuboctahedra, edges with eight LuLu6Th6 cuboctahedra, edges with sixteen ThLu6Th6 cuboctahedra, faces with sixteen equivalent ThLu6Th10 cuboctahedra, and faces with eighteen LuLu6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.52–7.04 Å. All Th–Lu bond lengths are 3.50 Å. There are three inequivalent Lu sites. In the first Lu site, Lu is bonded to six equivalent Th and six equivalent Lu atoms to form LuLu6Th6 cuboctahedra that share corners with twelve LuLu6Th6 cuboctahedra, edges with twelve equivalent ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent LuLu6Th6 cuboctahedra, and faces with twelve equivalent ThLu6Th6 cuboctahedra. All Lu–Lu bond lengths are 3.52 Å. In the second Lu site, Lu is bonded to six Th and six equivalent Lu atoms to form LuLu6Th6 cuboctahedra that share corners with five equivalent ThLu6Th10 cuboctahedra, corners with twelve LuLu6Th6 cuboctahedra, edges with ten ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent LuLu6Th6 cuboctahedra, and faces with fifteen ThLu6Th6 cuboctahedra. All Lu–Th bond lengths are 3.50 Å. All Lu–Lu bond lengths are 3.52 Å. In the third Lu site, Lu is bonded to six Th and six equivalent Lu atoms to form LuLu6Th6 cuboctahedra that share corners with five equivalent ThLu6Th10 cuboctahedra, corners with twelve LuLu6Th6 cuboctahedra, edges with ten ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent LuLu6Th6 cuboctahedra, and faces with fifteen ThLu6Th6 cuboctahedra. All Lu–Lu bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTh by Materials Project

ThHo 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 Ho atoms to form ThHo6Th6 cuboctahedra that share corners with twelve ThHo6Th6 cuboctahedra, edges with twelve ThHo6Th6 cuboctahedra, edges with twelve HoHo6Th6 cuboctahedra, faces with six equivalent ThHo6Th6 cuboctahedra, and faces with twelve HoHo6Th6 cuboctahedra. All Th–Th bond lengths are 3.55 Å. All Th–Ho bond lengths are 3.54 Å. In the second Th site, Th is bonded to ten equivalent Th and six Ho atoms to form ThHo6Th10 cuboctahedra that share corners with ten HoHo6Th6 cuboctahedra, corners with twelve ThHo6Th6 cuboctahedra, edges with eight HoHo6Th6 cuboctahedra, edges with sixteen ThHo6Th6 cuboctahedra, faces with sixteen equivalent ThHo6Th10 cuboctahedra, and faces with eighteen HoHo6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.55–7.10 Å. All Th–Ho bond lengths are 3.54 Å. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded to six equivalent Th and six equivalent Ho atoms to form HoHo6Th6 cuboctahedra that share corners with twelve HoHo6Th6 cuboctahedra, edges with twelve equivalent ThHo6Th6 cuboctahedra, edges with twelve HoHo6Th6 cuboctahedra, faces with six equivalent HoHo6Th6 cuboctahedra, and faces with twelve equivalent ThHo6Th6 cuboctahedra. All Ho–Ho bond lengths are 3.55 Å. In the second Ho site, Ho is bonded to six Th and six equivalent Ho atoms to form HoHo6Th6 cuboctahedra that share corners with five equivalent ThHo6Th10 cuboctahedra, corners with twelve HoHo6Th6 cuboctahedra, edges with ten ThHo6Th6 cuboctahedra, edges with twelve HoHo6Th6 cuboctahedra, faces with six equivalent HoHo6Th6 cuboctahedra, and faces with fifteen ThHo6Th6 cuboctahedra. All Ho–Th bond lengths are 3.54 Å. All Ho–Ho bond lengths are 3.55 Å. In the third Ho site, Ho is bonded to six Th and six equivalent Ho atoms to form HoHo6Th6 cuboctahedra that share corners with five equivalent ThHo6Th10 cuboctahedra, corners with twelve HoHo6Th6 cuboctahedra, edges with ten ThHo6Th6 cuboctahedra, edges with twelve HoHo6Th6 cuboctahedra, faces with six equivalent HoHo6Th6 cuboctahedra, and faces with fifteen ThHo6Th6 cuboctahedra. All Ho–Ho bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTh by Materials Project

ThSm 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 Sm atoms to form ThSm6Th6 cuboctahedra that share corners with twelve ThSm6Th6 cuboctahedra, edges with twelve ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent ThSm6Th6 cuboctahedra, and faces with twelve SmSm6Th6 cuboctahedra. All Th–Th bond lengths are 3.57 Å. All Th–Sm bond lengths are 3.61 Å. In the second Th site, Th is bonded to ten equivalent Th and six Sm atoms to form ThSm6Th10 cuboctahedra that share corners with ten SmSm6Th6 cuboctahedra, corners with twelve ThSm6Th6 cuboctahedra, edges with eight SmSm6Th6 cuboctahedra, edges with sixteen ThSm6Th6 cuboctahedra, faces with sixteen equivalent ThSm6Th10 cuboctahedra, and faces with eighteen SmSm6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.57–7.15 Å. All Th–Sm bond lengths are 3.61 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to six equivalent Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with twelve SmSm6Th6 cuboctahedra, edges with twelve equivalent ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with twelve equivalent ThSm6Th6 cuboctahedra. All Sm–Sm bond lengths are 3.57 Å. In the second Sm site, Sm is bonded to six Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with five equivalent ThSm6Th10 cuboctahedra, corners with twelve SmSm6Th6 cuboctahedra, edges with ten ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with fifteen ThSm6Th6 cuboctahedra. All Sm–Th bond lengths are 3.61 Å. All Sm–Sm bond lengths are 3.57 Å. In the third Sm site, Sm is bonded to six Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with five equivalent ThSm6Th10 cuboctahedra, corners with twelve SmSm6Th6 cuboctahedra, edges with ten ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with fifteen ThSm6Th6 cuboctahedra. All Sm–Sm bond lengths are 3.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTh by Materials Project

ThLa 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 La atoms to form ThLa6Th6 cuboctahedra that share corners with twelve ThLa6Th6 cuboctahedra, edges with twelve ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent ThLa6Th6 cuboctahedra, and faces with twelve LaLa6Th6 cuboctahedra. All Th–Th bond lengths are 3.61 Å. All Th–La bond lengths are 3.65 Å. In the second Th site, Th is bonded to ten equivalent Th and six La atoms to form ThLa6Th10 cuboctahedra that share corners with ten LaLa6Th6 cuboctahedra, corners with twelve ThLa6Th6 cuboctahedra, edges with eight LaLa6Th6 cuboctahedra, edges with sixteen ThLa6Th6 cuboctahedra, faces with sixteen equivalent ThLa6Th10 cuboctahedra, and faces with eighteen LaLa6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.61–7.23 Å. All Th–La bond lengths are 3.65 Å. There are three inequivalent La sites. In the first La site, La is bonded to six equivalent Th and six equivalent La atoms to form LaLa6Th6 cuboctahedra that share corners with twelve LaLa6Th6 cuboctahedra, edges with twelve equivalent ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent LaLa6Th6 cuboctahedra, and faces with twelve equivalent ThLa6Th6 cuboctahedra. All La–La bond lengths are 3.61 Å. In the second La site, La is bonded to six Th and six equivalent La atoms to form LaLa6Th6 cuboctahedra that share corners with five equivalent ThLa6Th10 cuboctahedra, corners with twelve LaLa6Th6 cuboctahedra, edges with ten ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent LaLa6Th6 cuboctahedra, and faces with fifteen ThLa6Th6 cuboctahedra. All La–Th bond lengths are 3.65 Å. All La–La bond lengths are 3.61 Å. In the third La site, La is bonded to six Th and six equivalent La atoms to form LaLa6Th6 cuboctahedra that share corners with five equivalent ThLa6Th10 cuboctahedra, corners with twelve LaLa6Th6 cuboctahedra, edges with ten ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent LaLa6Th6 cuboctahedra, and faces with fifteen ThLa6Th6 cuboctahedra. All La–La bond lengths are 3.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTh by Materials Project

ThCe 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 Ce atoms to form ThCe6Th6 cuboctahedra that share corners with twelve ThCe6Th6 cuboctahedra, edges with twelve ThCe6Th6 cuboctahedra, edges with twelve CeCe6Th6 cuboctahedra, faces with six equivalent ThCe6Th6 cuboctahedra, and faces with twelve CeCe6Th6 cuboctahedra. All Th–Th bond lengths are 3.45 Å. All Th–Ce bond lengths are 3.46 Å. In the second Th site, Th is bonded to ten equivalent Th and six Ce atoms to form ThCe6Th10 cuboctahedra that share corners with ten CeCe6Th6 cuboctahedra, corners with twelve ThCe6Th6 cuboctahedra, edges with eight CeCe6Th6 cuboctahedra, edges with sixteen ThCe6Th6 cuboctahedra, faces with sixteen equivalent ThCe6Th10 cuboctahedra, and faces with eighteen CeCe6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.45–6.90 Å. All Th–Ce bond lengths are 3.46 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Th and six equivalent Ce atoms to form CeCe6Th6 cuboctahedra that share corners with twelve CeCe6Th6 cuboctahedra, edges with twelve equivalent ThCe6Th6 cuboctahedra, edges with twelve CeCe6Th6 cuboctahedra, faces with six equivalent CeCe6Th6 cuboctahedra, and faces with twelve equivalent ThCe6Th6 cuboctahedra. All Ce–Ce bond lengths are 3.45 Å. In the second Ce site, Ce is bonded to six Th and six equivalent Ce atoms to form CeCe6Th6 cuboctahedra that share corners with five equivalent ThCe6Th10 cuboctahedra, corners with twelve CeCe6Th6 cuboctahedra, edges with ten ThCe6Th6 cuboctahedra, edges with twelve CeCe6Th6 cuboctahedra, faces with six equivalent CeCe6Th6 cuboctahedra, and faces with fifteen ThCe6Th6 cuboctahedra. All Ce–Th bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.45 Å. In the third Ce site, Ce is bonded to six Th and six equivalent Ce atoms to form CeCe6Th6 cuboctahedra that share corners with five equivalent ThCe6Th10 cuboctahedra, corners with twelve CeCe6Th6 cuboctahedra, edges with ten ThCe6Th6 cuboctahedra, edges with twelve CeCe6Th6 cuboctahedra, faces with six equivalent CeCe6Th6 cuboctahedra, and faces with fifteen ThCe6Th6 cuboctahedra. All Ce–Ce bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTh by Materials Project

ThPr 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 Pr atoms to form ThPr6Th6 cuboctahedra that share corners with twelve ThPr6Th6 cuboctahedra, edges with twelve ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent ThPr6Th6 cuboctahedra, and faces with twelve PrPr6Th6 cuboctahedra. All Th–Th bond lengths are 3.60 Å. All Th–Pr bond lengths are 3.66 Å. In the second Th site, Th is bonded to ten equivalent Th and six Pr atoms to form ThPr6Th10 cuboctahedra that share corners with ten PrPr6Th6 cuboctahedra, corners with twelve ThPr6Th6 cuboctahedra, edges with eight PrPr6Th6 cuboctahedra, edges with sixteen ThPr6Th6 cuboctahedra, faces with sixteen equivalent ThPr6Th10 cuboctahedra, and faces with eighteen PrPr6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.60–7.21 Å. All Th–Pr bond lengths are 3.66 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded to six equivalent Th and six equivalent Pr atoms to form PrPr6Th6 cuboctahedra that share corners with twelve PrPr6Th6 cuboctahedra, edges with twelve equivalent ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent PrPr6Th6 cuboctahedra, and faces with twelve equivalent ThPr6Th6 cuboctahedra. All Pr–Pr bond lengths are 3.60 Å. In the second Pr site, Pr is bonded to six Th and six equivalent Pr atoms to form PrPr6Th6 cuboctahedra that share corners with five equivalent ThPr6Th10 cuboctahedra, corners with twelve PrPr6Th6 cuboctahedra, edges with ten ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent PrPr6Th6 cuboctahedra, and faces with fifteen ThPr6Th6 cuboctahedra. All Pr–Th bond lengths are 3.66 Å. All Pr–Pr bond lengths are 3.60 Å. In the third Pr site, Pr is bonded to six Th and six equivalent Pr atoms to form PrPr6Th6 cuboctahedra that share corners with five equivalent ThPr6Th10 cuboctahedra, corners with twelve PrPr6Th6 cuboctahedra, edges with ten ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent PrPr6Th6 cuboctahedra, and faces with fifteen ThPr6Th6 cuboctahedra. All Pr–Pr bond lengths are 3.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTh by Materials Project

ThTb 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 Tb atoms to form ThTb6Th6 cuboctahedra that share corners with twelve ThTb6Th6 cuboctahedra, edges with twelve ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent ThTb6Th6 cuboctahedra, and faces with twelve TbTb6Th6 cuboctahedra. All Th–Th bond lengths are 3.55 Å. All Th–Tb bond lengths are 3.56 Å. In the second Th site, Th is bonded to ten equivalent Th and six Tb atoms to form ThTb6Th10 cuboctahedra that share corners with ten TbTb6Th6 cuboctahedra, corners with twelve ThTb6Th6 cuboctahedra, edges with eight TbTb6Th6 cuboctahedra, edges with sixteen ThTb6Th6 cuboctahedra, faces with sixteen equivalent ThTb6Th10 cuboctahedra, and faces with eighteen TbTb6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.55–7.11 Å. All Th–Tb bond lengths are 3.56 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded to six equivalent Th and six equivalent Tb atoms to form TbTb6Th6 cuboctahedra that share corners with twelve TbTb6Th6 cuboctahedra, edges with twelve equivalent ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent TbTb6Th6 cuboctahedra, and faces with twelve equivalent ThTb6Th6 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å. In the second Tb site, Tb is bonded to six Th and six equivalent Tb atoms to form TbTb6Th6 cuboctahedra that share corners with five equivalent ThTb6Th10 cuboctahedra, corners with twelve TbTb6Th6 cuboctahedra, edges with ten ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent TbTb6Th6 cuboctahedra, and faces with fifteen ThTb6Th6 cuboctahedra. All Tb–Th bond lengths are 3.56 Å. All Tb–Tb bond lengths are 3.55 Å. In the third Tb site, Tb is bonded to six Th and six equivalent Tb atoms to form TbTb6Th6 cuboctahedra that share corners with five equivalent ThTb6Th10 cuboctahedra, corners with twelve TbTb6Th6 cuboctahedra, edges with ten ThTb6Th6 cuboctahedra, edges with twelve TbTb6Th6 cuboctahedra, faces with six equivalent TbTb6Th6 cuboctahedra, and faces with fifteen ThTb6Th6 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State 15N NMR Spectroscopy

The solid-state 15N NMR powder spectra of the thorium nitride complex, [K(18-crown-6)(THF)2][(R2N)3Th(m-15N)(Th(NR2)3] ([K][1-15N], R = SiMe3), and the thorium amide complex, [Th(NR2)3(15NH2)] (2-15N) were recorded. The spectrum for [K][1-15N] represents the first reported solid-state 15N NMR data for an actinide nitride complex. The experimentally measured tensor spans are 847 ppm for [K][1-15N] and 237 ppm for 2-15N. Both shielding tensors exhibit a near-zero asymmetry parameter, which for [K][1-15N] is consistent with a local rotational symmetry of its 15N-labelled nitride ligand. For 2-15N, the lack of asymmetry can be rationalized by a quasi-free Th-NH2 bond rotation in the solid-state. DFT calculations overestimate the tensor span somewhat for [K][1-15N], but provide isotropic shifts in good agreement with both the solid-state and solution values for both complexes. Natural localized molecular orbital (NLMO) analyses of the nuclear shielding reveal that the larger tensor span in [K][1-15N] vs. 2-15N is primarily a consequence of more pronounced covalency of the N-Th bonds, and large spin-orbit coupling due to significant Th 5f orbital contribution to those bonds, impacting the principal components of the shielding tensor perpendicular to the Th-N-Th axis. Overall, our analysis confirms the involvement of the 5f orbitals in Th-N multiple bonds, and further demonstrates the value of solid-state NMR spectroscopy for interrogating actinide-ligand bonding.

actinides, covalent bonding, Nuclear Magnetic Reso↗
DOE OSTI2020

Materials Data on AcTh3 by Materials Project

Th3Ac is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Ac atoms to form ThAc4Th8 cuboctahedra that share corners with four equivalent AcTh12 cuboctahedra, corners with fourteen ThAc4Th8 cuboctahedra, edges with six equivalent AcTh12 cuboctahedra, edges with twelve ThAc4Th8 cuboctahedra, faces with four equivalent AcTh12 cuboctahedra, and faces with sixteen ThAc4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.54–3.78 Å. There are two shorter (3.66 Å) and two longer (3.72 Å) Th–Ac bond lengths. In the second Th site, Th is bonded to eight equivalent Th and four equivalent Ac atoms to form ThAc4Th8 cuboctahedra that share corners with four equivalent AcTh12 cuboctahedra, corners with fourteen ThAc4Th8 cuboctahedra, edges with six equivalent AcTh12 cuboctahedra, edges with twelve equivalent ThAc4Th8 cuboctahedra, faces with four equivalent AcTh12 cuboctahedra, and faces with sixteen ThAc4Th8 cuboctahedra. There are two shorter (3.66 Å) and two longer (3.72 Å) Th–Ac bond lengths. In the third Th site, Th is bonded to eight equivalent Th and four equivalent Ac atoms to form ThAc4Th8 cuboctahedra that share corners with four equivalent AcTh12 cuboctahedra, corners with fourteen ThAc4Th8 cuboctahedra, edges with six equivalent AcTh12 cuboctahedra, edges with twelve equivalent ThAc4Th8 cuboctahedra, faces with four equivalent AcTh12 cuboctahedra, and faces with sixteen ThAc4Th8 cuboctahedra. There are two shorter (3.66 Å) and two longer (3.72 Å) Th–Ac bond lengths. Ac is bonded to twelve Th atoms to form AcTh12 cuboctahedra that share corners with six equivalent AcTh12 cuboctahedra, corners with twelve ThAc4Th8 cuboctahedra, edges with eighteen ThAc4Th8 cuboctahedra, faces with eight equivalent AcTh12 cuboctahedra, and faces with twelve ThAc4Th8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th5C by Materials Project

CTh5 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 twelve Th atoms to form ThTh12 cuboctahedra that share corners with nine equivalent ThTh12 cuboctahedra, corners with six equivalent CTh6 octahedra, edges with fifteen ThTh12 cuboctahedra, faces with twelve ThTh12 cuboctahedra, and a faceface with one CTh6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Th–Th bond distances ranging from 3.58–3.71 Å. In the second Th site, Th is bonded to twelve Th atoms to form a mixture of edge, corner, and face-sharing ThTh12 cuboctahedra. All Th–Th bond lengths are 3.59 Å. In the third Th site, Th is bonded in a distorted T-shaped geometry to three equivalent Th and three equivalent C atoms. All Th–C bond lengths are 2.57 Å. C is bonded to six equivalent Th atoms to form CTh6 octahedra that share corners with twelve equivalent ThTh12 cuboctahedra, edges with six equivalent CTh6 octahedra, and faces with two equivalent ThTh12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Fe14B by Materials Project

Th2Fe14B crystallizes in the tetragonal P4_2/mnm 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 sixteen Fe and two equivalent B atoms. There are a spread of Th–Fe bond distances ranging from 3.03–3.25 Å. Both Th–B bond lengths are 3.22 Å. In the second Th site, Th is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Th–Fe bond distances ranging from 3.03–3.35 Å. The Th–B bond length is 2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to two Th and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.65 Å. In the second Fe site, Fe is bonded to four Th and eight Fe atoms to form FeTh4Fe8 cuboctahedra that share corners with twelve FeTh4Fe8 cuboctahedra and faces with four equivalent FeTh3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Th, four Fe, and two equivalent B atoms. There are two shorter (2.51 Å) and two longer (2.75 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.06 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Th and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.79 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Th, seven Fe, and one B atom. The Fe–Fe bond length is 2.60 Å. The Fe–B bond length is 2.10 Å. In the sixth Fe site, Fe is bonded to three Th and nine Fe atoms to form distorted FeTh3Fe9 cuboctahedra that share corners with eight FeTh4Fe8 cuboctahedra, an edgeedge with one FeTh3Fe9 cuboctahedra, and faces with four FeTh4Fe8 cuboctahedra. The Fe–Fe bond length is 2.41 Å. B is bonded in a 6-coordinate geometry to three Th and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6CBr14 by Materials Project

Th6CBr14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to one C and five Br atoms to form a mixture of distorted edge and corner-sharing ThCBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Th–C bond length is 2.56 Å. There are a spread of Th–Br bond distances ranging from 2.91–3.32 Å. In the second Th site, Th is bonded to one C and five Br atoms to form a mixture of edge and corner-sharing ThCBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Th–C bond length is 2.64 Å. There are a spread of Th–Br bond distances ranging from 2.90–3.04 Å. C is bonded in an octahedral geometry to six Th atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Th atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Th atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms. In the fifth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(FeCo)5 by Materials Project

Th2(FeCo)5 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 6-coordinate geometry to twelve Fe and six Co atoms. There are a spread of Th–Fe bond distances ranging from 3.20–3.23 Å. There are four shorter (2.84 Å) and two longer (2.93 Å) Th–Co bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to eight Fe and ten Co atoms. All Th–Fe bond lengths are 3.18 Å. There are a spread of Th–Co bond distances ranging from 2.88–3.23 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Th, four Fe, and four equivalent Co atoms to form distorted FeTh4Fe4Co4 cuboctahedra that share corners with four equivalent CoTh4Fe4Co4 cuboctahedra, corners with twelve FeTh4Fe4Co4 cuboctahedra, edges with ten FeTh4Fe4Co4 cuboctahedra, and faces with ten FeTh4Fe4Co4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Fe–Fe bond lengths. All Fe–Co bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to four Th, three Fe, and five Co atoms to form distorted FeTh4Fe3Co5 cuboctahedra that share corners with two equivalent CoTh4Fe4Co4 cuboctahedra, corners with fourteen FeTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight FeTh4Fe4Co4 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight FeTh4Fe4Co4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.42–2.51 Å. In the third Fe site, Fe is bonded to four Th, three Fe, and five Co atoms to form distorted FeTh4Fe3Co5 cuboctahedra that share corners with two equivalent CoTh4Fe4Co4 cuboctahedra, corners with fourteen FeTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight FeTh4Fe4Co4 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight FeTh4Fe4Co4 cuboctahedra. There are three shorter (2.45 Å) and two longer (2.46 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Th, four Fe, and two equivalent Co atoms. Both Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Th and six Fe atoms. In the third Co site, Co is bonded to four equivalent Th, four Fe, and four equivalent Co atoms to form distorted CoTh4Fe4Co4 cuboctahedra that share corners with four equivalent CoTh4Fe4Co4 cuboctahedra, corners with twelve FeTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight FeTh4Fe3Co5 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight FeTh4Fe3Co5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7La7Th2Ti18O54 by Materials Project

Na7Th2La7Ti18O54 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.80 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Na–O bond distances ranging from 2.55–3.02 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.74 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.54–2.74 Å. In the fifth Na site, Na is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.98 Å. In the sixth Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.89 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.74 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.39–2.74 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.38–2.80 Å. There are seven inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.41–3.11 Å. In the second La site, La is bonded to twelve O atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.47–3.04 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.10 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.07 Å. In the fifth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.09 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.48–3.07 Å. In the seventh La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.04 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Ti–O bond distances ranging from 1.90–2.00 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Ti–O bond distances ranging from 1.86–2.07 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O site, O is bonded in a 5-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted linear geometry to two equivalent La and two Ti atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, two La, and two equivalent Ti atoms. In the tenth O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the thirteenth O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Na, two La, and two equivalent Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two equivalent La and two Ti atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to one Na, one Th, one La, and two equivalent Ti atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to one Na, one Th, one La, and two equivalent Ti atoms. In the twenty-second O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two equivalent Th, and two Ti atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Na, one Th, and two equivalent Ti atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, one Th, and two equivalent Ti atoms. In the twenty-fifth O site, O is bonded to two equivalent Na, two equivalent Th, and two Ti atoms to form distorted ONa2Th2Ti2 octahedra that share corners with five ONa2La2Ti2 octahedra and edges with four equivalent ONa2Th2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one Th, one La, and two equivalent Ti atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Th, one La, and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThI3 by Materials Project

ThI3 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight I atoms. There are four shorter (3.29 Å) and four longer (3.33 Å) Th–I bond lengths. In the second Th site, Th is bonded in a 8-coordinate geometry to eight I atoms. There are four shorter (3.25 Å) and four longer (3.27 Å) Th–I bond lengths. In the third Th site, Th is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Th–I bond distances ranging from 3.19–3.34 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two equivalent Th atoms. In the second I site, I is bonded in a 2-coordinate geometry to two equivalent Th atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three Th atoms. In the fourth I site, I is bonded in a distorted trigonal non-coplanar geometry to three Th atoms.

36 MATERIALS SCIENCE↗