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DOE OSTI2020

Materials Data on Li5La3Nb2O12 by Materials Project

Li5La3Nb2O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.76 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.67 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.68 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 1.95–2.55 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.67 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.55 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.59 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.56 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.52 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.65 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.68 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.71 Å. In the third La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.74 Å. In the fourth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.78 Å. In the fifth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.67 Å. In the sixth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.61 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Nb–O bond distances ranging from 2.01–2.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted octahedral geometry to three Li1+, two La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two La3+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two Li1+, two La3+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.14–2.43 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.27 Å. There are a spread of Mn–F bond distances ranging from 2.24–2.37 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded in a distorted trigonal bipyramidal geometry to one O2- and four F1- atoms. The Mn–O bond length is 1.88 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.04 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.14 Å. There are a spread of Mn–F bond distances ranging from 2.26–2.38 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.50 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.50 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.23–2.39 Å. In the seventh Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.15–2.43 Å. In the eighth Mn+2.17+ site, Mn+2.17+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Mn–O bond length is 1.90 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.69 Å. In the ninth Mn+2.17+ site, Mn+2.17+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Mn+2.17+ atoms. In the second O2- site, O2- is bonded to four Mn+2.17+ atoms to form distorted OMn4 tetrahedra that share corners with six FMn4 tetrahedra and an edgeedge with one FMn4 tetrahedra. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the second F1- site, F1- is bonded to four Mn+2.17+ atoms to form distorted FMn4 tetrahedra that share corners with two equivalent OMn4 tetrahedra, corners with ten FMn4 tetrahedra, and edges with five FMn4 tetrahedra. In the third F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded to four Mn+2.17+ atoms to form FMn4 tetrahedra that share corners with two equivalent OMn4 tetrahedra, corners with ten FMn4 tetrahedra, and edges with five FMn4 tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the tenth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the twelfth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the fifteenth F1- site, F1- is bonded to four Mn+2.17+ atoms to form distorted FMn4 tetrahedra that share corners with ten FMn4 tetrahedra, an edgeedge with one OMn4 tetrahedra, and edges with five FMn4 tetrahedra. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to four Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi13Pt3I7 by Materials Project

Pt3Bi12I2BiI4I crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydriodic acid molecules; one BiI4 ribbon oriented in the (0, 1, 0) direction; and one Pt3Bi12I2 sheet oriented in the (0, 0, 1) direction. In the BiI4 ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.99–3.32 Å. In the second Bi1+ site, Bi1+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.93–3.41 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to two Bi1+ atoms. In the fifth I1- site, I1- is bonded in a distorted water-like geometry to two Bi1+ atoms. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the eighth I1- site, I1- is bonded in a water-like geometry to two equivalent Bi1+ atoms. In the Pt3Bi12I2 sheet, there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.96 Å. In the second Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.98 Å. In the third Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.89–2.96 Å. In the fourth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.91–2.97 Å. In the fifth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.89–2.96 Å. In the sixth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.96 Å. There are twenty-four inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two equivalent I1- atoms. There are one shorter (3.67 Å) and one longer (3.68 Å) Bi–I bond lengths. In the second Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the third Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the fourth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.62 Å) and one longer (3.75 Å) Bi–I bond lengths. In the fifth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.63 Å) and one longer (3.75 Å) Bi–I bond lengths. In the sixth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the seventh Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the eighth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.68 Å) Bi–I bond lengths. In the ninth Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Bi–I bond lengths. In the tenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the eleventh Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twelfth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two equivalent I1- atoms. There are one shorter (3.65 Å) and one longer (3.68 Å) Bi–I bond lengths. In the thirteenth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Bi–I bond lengths. In the fourteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the fifteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the sixteenth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.61 Å) and one longer (3.76 Å) Bi–I bond lengths. In the seventeenth Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.60 Å) and one longer (3.73 Å) Bi–I bond lengths. In the eighteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the nineteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twentieth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.62 Å) and one longer (3.75 Å) Bi–I bond lengths. In the twenty-first Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.67 Å) Bi–I bond lengths. In the twenty-second Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twenty-third Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.61 Å) and one longer (3.74 Å) Bi–I bond lengths. In the twenty-fourth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Bi1+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to eight Bi1+ atoms. In the third I1- site, I1- is bonded in a 8-coordinate geometry to eight Bi1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four Bi1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9ThCl22 by Materials Project

Sr9ThCl22 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve Cl1- atoms to form SrCl12 cuboctahedra that share corners with four equivalent SrCl12 cuboctahedra, corners with sixteen equivalent ClSr3ThCl2 tetrahedra, and edges with eight equivalent ClSr3ThCl2 tetrahedra. There are a spread of Sr–Cl bond distances ranging from 3.27–3.52 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.57 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.04 Å) and four longer (3.05 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Sr–Cl bond lengths are 3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.57 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to twelve Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.00–3.52 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to twelve Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.00–3.52 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Sr2+, two equivalent Th4+, and eight equivalent Cl1- atoms. All Cl–Cl bond lengths are 3.14 Å. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Sr2+, one Th4+, and two Cl1- atoms to form distorted ClSr3ThCl2 tetrahedra that share corners with two equivalent SrCl12 cuboctahedra, corners with twelve ClSr4 tetrahedra, an edgeedge with one SrCl12 cuboctahedra, edges with seven ClSr4 tetrahedra, and faces with five equivalent ClSr3ThCl2 tetrahedra. The Cl–Cl bond length is 3.14 Å. In the fifth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Sr2+, two equivalent Th4+, and eight equivalent Cl1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Sb2Te by Materials Project

K8Sb2Te crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one Te2- atom. Both K–Sb bond lengths are 3.56 Å. The K–Te bond length is 3.59 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. In the third Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. All Sb–K bond lengths are 3.56 Å. In the fourth Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. All Sb–K bond lengths are 3.56 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. In the second Te2- site, Te2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. All Te–K bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY4Rh5 by Materials Project

CeY4Rh5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ce–Rh bond lengths are 2.97 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Rh atoms. There are four shorter (2.96 Å) and four longer (3.02 Å) Y–Rh bond lengths. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Rh atoms. There are four shorter (2.98 Å) and four longer (2.99 Å) Y–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Y atoms. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight Y atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4BrCl3 by Materials Project

Tl4BrCl3 is Heusler-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both Tl–Br bond lengths are 3.45 Å. There are two shorter (3.37 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Tl–Br bond lengths are 3.41 Å. All Tl–Cl bond lengths are 3.42 Å. Br1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22Sn5 by Materials Project

Li22Sn5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Li–Li bond lengths are 2.54 Å. All Li–Sn bond lengths are 3.00 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.71 Å) and four longer (2.79 Å) Li–Li bond lengths. In the third Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.58 Å) and four longer (2.81 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Li–Li bond lengths are 2.60 Å. All Li–Sn bond lengths are 2.84 Å. In the fifth Li site, Li is bonded in a 11-coordinate geometry to eight Li and three equivalent Sn atoms. There are a spread of Li–Li bond distances ranging from 2.79–3.16 Å. All Li–Sn bond lengths are 3.22 Å. In the sixth Li site, Li is bonded in a 2-coordinate geometry to six Li and three Sn atoms. There are a spread of Li–Li bond distances ranging from 2.81–2.96 Å. There are two shorter (2.87 Å) and one longer (3.06 Å) Li–Sn bond lengths. In the seventh Li site, Li is bonded in a 1-coordinate geometry to three Li and three Sn atoms. There are one shorter (2.67 Å) and two longer (2.84 Å) Li–Li bond lengths. There are one shorter (2.87 Å) and two longer (3.13 Å) Li–Sn bond lengths. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.92 Å. In the ninth Li site, Li is bonded in a distorted linear geometry to two Li and two Sn atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Li–Sn bond lengths. In the tenth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.86 Å. In the eleventh Li site, Li is bonded in a 2-coordinate geometry to three Li and three Sn atoms. All Li–Li bond lengths are 2.83 Å. There are a spread of Li–Sn bond distances ranging from 2.82–3.11 Å. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Sn atoms. All Li–Li bond lengths are 2.82 Å. All Li–Sn bond lengths are 2.91 Å. In the thirteenth Li site, Li is bonded in a 4-coordinate geometry to four Li and four Sn atoms. All Li–Li bond lengths are 2.69 Å. There are one shorter (2.88 Å) and three longer (2.93 Å) Li–Sn bond lengths. In the fourteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Sn atoms. There are one shorter (2.91 Å) and three longer (3.19 Å) Li–Sn bond lengths. In the fifteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Sn atoms. There are one shorter (2.91 Å) and three longer (3.14 Å) Li–Sn bond lengths. In the sixteenth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Sn atoms. There are two shorter (2.96 Å) and one longer (2.98 Å) Li–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to fourteen Li atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to thirteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ce2Y4Fe3(CuO8)3 by Materials Project

Sr6Ce2Y4Fe3(CuO8)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.88 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.98 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.85 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–2.94 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.47 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.48 Å) Ce–O bond lengths. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.47 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.61 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.49 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.60 Å) Y–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There is one shorter (1.90 Å) and four longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is one shorter (1.92 Å) and four longer (1.97 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There is one shorter (1.91 Å) and four longer (1.99 Å) Fe–O bond length. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.11 Å) Cu–O bond lengths. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.12 Å) Cu–O bond lengths. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.16 Å) Cu–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with eight OSr2Y2Cu2 octahedra, corners with six equivalent OY4 tetrahedra, edges with two equivalent OSr2Y2Cu2 octahedra, an edgeedge with one OY4 tetrahedra, and faces with six OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six equivalent OSr2Y2Cu2 octahedra, corners with four equivalent OY4 tetrahedra, an edgeedge with one OSr2Y2Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–70°. In the ninth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the tenth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with eight OSr2Y2Cu2 octahedra and edges with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–45°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with four equivalent OSr5Fe octahedra and edges with eight OSr5Cu octahedra. The corner-sharing octahedral tilt angles are 8°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with four equivalent OSr5Fe octahedra and edges with eight OSr5Cu octahedra. The corner-sharing octahedral tilt angles are 6°. In the thirteenth O2- site, O2- is bonded to five Sr2+ and one Cu+2.33+ atom to form distorted OSr5Cu octahedra that share corners with twelve OSr2Y2Cu2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. In the fourteenth O2- site, O2- is bonded to five Sr2+ and one Cu+2.33+ atom to form a mixture of distorted edge and corner-sharing OSr5Cu octahedra. The corner-sharing octahedral tilt angles are 14°. In the fifteenth O2- site, O2- is bonded to five Sr2+ and one Cu+2.33+ atom to form a mixture of distorted edge and corner-sharing OSr5Cu octahedra. The corner-sharing octahedral tilt angles are 16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7BiN4 by Materials Project

Li7BiN4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent BiN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.19 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two BiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one BiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.32 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent BiN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four BiN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.21 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent BiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one BiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.31 Å) Li–N bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to four equivalent N3- atoms to form BiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All Bi–N bond lengths are 2.16 Å. In the second Bi5+ site, Bi5+ is bonded to four N3- atoms to form BiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Bi–N bond lengths are 2.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Bi5+ atom. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Bi5+ atom. There are a spread of N–Li bond distances ranging from 2.11–2.31 Å. The N–Bi bond length is 2.16 Å. In the third N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Bi5+ atom. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Bi5+ atom. There are a spread of N–Li bond distances ranging from 2.09–2.32 Å. In the fifth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Bi5+ atom. There are a spread of N–Li bond distances ranging from 2.09–2.32 Å. The N–Bi bond length is 2.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th4UTe5 by Materials Project

UTh4Te5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded in a body-centered cubic geometry to eight equivalent Te atoms. All U–Te bond lengths are 3.31 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight Te atoms. There are four shorter (3.32 Å) and four longer (3.33 Å) Th–Te bond lengths. In the second Th site, Th is bonded in a body-centered cubic geometry to eight Te atoms. All Th–Te bond lengths are 3.32 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a body-centered cubic geometry to four equivalent U and four equivalent Th atoms. In the second Te site, Te is bonded in a body-centered cubic geometry to eight Th atoms. In the third Te site, Te is bonded in a body-centered cubic geometry to eight equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CeZn5 by Materials Project

CeLa4Zn5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.19 Å. There are two inequivalent La sites. In the first La site, La is bonded in a body-centered cubic geometry to eight Zn atoms. All La–Zn bond lengths are 3.23 Å. In the second La site, La is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (3.21 Å) and four longer (3.22 Å) La–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent La atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight La atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaCu6(BO3)6 by Materials Project

Sr2CaCu6(BO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.70 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.69 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.56–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.57–2.65 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the fifth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the sixth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the seventh Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the eighth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. In the ninth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.98 Å. In the tenth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. In the twelfth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Cu–O bond length. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Cu2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Cr(Co2Si)5 by Materials Project

CrMn4(Co2Si)5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr2+ is bonded in a 8-coordinate geometry to eight Co1+ and six equivalent Si4- atoms. There are six shorter (2.44 Å) and two longer (2.45 Å) Cr–Co bond lengths. All Cr–Si bond lengths are 2.82 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight Co1+ and six Si4- atoms. All Mn–Co bond lengths are 2.44 Å. All Mn–Si bond lengths are 2.82 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight Co1+ and six Si4- atoms. All Mn–Co bond lengths are 2.44 Å. All Mn–Si bond lengths are 2.82 Å. There are six inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted body-centered cubic geometry to one Cr2+, three equivalent Mn2+, and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the second Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the third Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four Mn2+ and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the fourth Co1+ site, Co1+ is bonded in a body-centered cubic geometry to three equivalent Cr2+, one Mn2+, and four equivalent Si4- atoms. All Co–Si bond lengths are 2.44 Å. In the fifth Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four Mn2+ and four Si4- atoms. There are three shorter (2.44 Å) and one longer (2.45 Å) Co–Si bond lengths. In the sixth Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four Si4- atoms. All Co–Si bond lengths are 2.44 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to three equivalent Cr2+, three equivalent Mn2+, and eight Co1+ atoms. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to six equivalent Mn2+ and eight Co1+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to six Mn2+ and eight Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY4Zn5 by Materials Project

CeY4Zn5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.14 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (3.11 Å) and four longer (3.13 Å) Y–Zn bond lengths. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (3.12 Å) and four longer (3.13 Å) Y–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Y atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight Y atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMn(Ni2Sn)2 by Materials Project

TiMn(Ni2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are two shorter (2.58 Å) and six longer (2.62 Å) Ti–Ni bond lengths. All Ti–Sn bond lengths are 3.06 Å. Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are six shorter (2.65 Å) and two longer (2.67 Å) Mn–Ni bond lengths. All Mn–Sn bond lengths are 3.02 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Ti, three equivalent Mn, and four equivalent Sn atoms. There are three shorter (2.61 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Ti, one Mn, and four equivalent Sn atoms. There are one shorter (2.62 Å) and three longer (2.66 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Ti, three equivalent Mn, and four equivalent Sn atoms. There are three shorter (2.61 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Ti, one Mn, and four equivalent Sn atoms. All Ni–Ti bond lengths are 2.62 Å. There are one shorter (2.62 Å) and three longer (2.66 Å) Ni–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to three equivalent Ti, three equivalent Mn, and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5ZnCd4 by Materials Project

Sr5Cd4Zn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Zn atoms. All Sr–Cd bond lengths are 3.54 Å. All Sr–Zn bond lengths are 3.45 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight Cd atoms. All Sr–Cd bond lengths are 3.50 Å. In the third Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Sr–Cd bond lengths are 3.50 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a body-centered cubic geometry to eight Sr atoms. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight Sr atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U5As3Se2 by Materials Project

U5As3Se2 is Heusler-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a body-centered cubic geometry to five As and three equivalent Se atoms. There are a spread of U–As bond distances ranging from 3.03–3.06 Å. All U–Se bond lengths are 3.05 Å. In the second U site, U is bonded in a body-centered cubic geometry to four equivalent As and four equivalent Se atoms. All U–As bond lengths are 3.05 Å. All U–Se bond lengths are 3.05 Å. There are three inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eight U atoms. In the second As site, As is bonded in a body-centered cubic geometry to eight equivalent U atoms. In the third As site, As is bonded in a body-centered cubic geometry to eight equivalent U atoms. Se is bonded in a body-centered cubic geometry to eight U atoms.

36 MATERIALS SCIENCE↗