Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “equivalent”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Mn2Fe(BO3)3 by Materials Project

Li3Mn2Fe(BO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.20 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2Fe(BO3)3 by Materials Project

Li3Mn2Fe(BO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are two shorter (1.99 Å) and two longer (2.02 Å) Li–O bond lengths. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Zn2(CuO7)2 by Materials Project

Sr9Zn2(CuO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three SrO6 octahedra, edges with seven SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Sr–O bond distances ranging from 2.50–2.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Sr–O bond distances ranging from 2.43–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with five SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sr–O bond distances ranging from 2.41–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.10 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with four SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, edges with two equivalent SrO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of Sr–O bond distances ranging from 2.45–2.61 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. There are a spread of Sr–O bond distances ranging from 2.42–2.74 Å. In the eighth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with four SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, edges with two equivalent SrO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.89 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–70°. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with two equivalent OSr5Cu octahedra, corners with four OSr4Zn square pyramids, edges with three OSr5Zn octahedra, an edgeedge with one OSr5 square pyramid, edges with two equivalent OSr5 trigonal bipyramids, and edges with two equivalent OSr2Zn2 trigonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded to four Sr2+ and one Zn2+ atom to form distorted OSr4Zn square pyramids that share corners with two equivalent OSr5Zn octahedra, corners with two equivalent OSr5 trigonal bipyramids, corners with two equivalent OSr2Zn2 trigonal pyramids, edges with two equivalent OSr4Zn square pyramids, and an edgeedge with one OSr5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with two equivalent OSr5Zn octahedra, corners with two equivalent OSr5 square pyramids, corners with two equivalent OSr2Zn2 trigonal pyramids, edges with five OSr5Zn octahedra, and an edgeedge with one OSr5 square pyramid. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share corners with two equivalent OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, edges with three OSr5Zn octahedra, edges with three OSr4Zn square pyramids, and edges with two equivalent OSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. In the eighth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with four OSr5Cu octahedra, edges with four OSr5Zn octahedra, edges with two equivalent OSr5 square pyramids, and edges with two equivalent OSr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–24°. In the ninth O2- site, O2- is bonded to two Sr2+ and two equivalent Zn2+ atoms to form distorted OSr2Zn2 trigonal pyramids that share corners with two equivalent OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, corners with two equivalent OSr2Zn2 trigonal pyramids, and edges with two equivalent OSr5Zn octahedra. The corner-sharing octahedra tilt angles range from 74–75°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with two equivalent OSr5 trigonal bipyramids, edges with four OSr5Cu octahedra, edges with two equivalent OSr5 square pyramids, and an edgeedge with one OSr5 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sr2+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Bi8S13 by Materials Project

Ag3Bi8S13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with four BiS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with ten BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ag–S bond distances ranging from 2.67–2.99 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with six equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.53 Å) and four longer (2.91 Å) Ag–S bond lengths. There are four inequivalent Bi+2.88+ sites. In the first Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with three BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–S bond distances ranging from 2.70–3.01 Å. In the second Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four BiS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–S bond distances ranging from 2.79–2.90 Å. In the third Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. There are a spread of Bi–S bond distances ranging from 2.66–3.09 Å. In the fourth Bi+2.88+ site, Bi+2.88+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 13–64°. There are a spread of Bi–S bond distances ranging from 2.63–2.87 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with four equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, and edges with twelve SAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second S2- site, S2- is bonded to one Ag1+ and three Bi+2.88+ atoms to form distorted SAgBi3 tetrahedra that share a cornercorner with one SAg2Bi4 octahedra, corners with six SAg2Bi3 square pyramids, corners with three equivalent SAgBi3 tetrahedra, and edges with three equivalent SAg2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to two equivalent Ag1+ and four Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with five SAg2Bi4 octahedra, edges with ten SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi+2.88+ atoms to form distorted SAg2Bi3 square pyramids that share corners with two equivalent SAg2Bi3 square pyramids, corners with four equivalent SAgBi3 tetrahedra, edges with five equivalent SAg2Bi3 square pyramids, and edges with three equivalent SAgBi3 tetrahedra. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi+2.88+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with three equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, a cornercorner with one SAgBi3 tetrahedra, edges with seven SAg2Bi4 octahedra, and edges with three equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh S2- site, S2- is bonded to one Ag1+ and four Bi+2.88+ atoms to form SAgBi4 square pyramids that share corners with three SAg2Bi4 octahedra, corners with two equivalent SAgBi3 tetrahedra, edges with five SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al9SiC7N by Materials Project

Al9SiC7N is Aluminum carbonitride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are nine inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form AlCN3 tetrahedra that share corners with nine AlCN3 tetrahedra and corners with four AlC4 trigonal pyramids. The Al–C bond length is 1.93 Å. All Al–N bond lengths are 2.04 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are three shorter (1.96 Å) and one longer (2.15 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form distorted AlC4 trigonal pyramids that share corners with four AlCN3 tetrahedra, corners with six equivalent AlC4 trigonal pyramids, and edges with three equivalent AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.20 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.94 Å) and one longer (2.26 Å) Al–C bond lengths. In the fifth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.20 Å) Al–C bond lengths. In the sixth Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent SiC4 tetrahedra, corners with seven AlC4 tetrahedra, and corners with three equivalent AlC4 trigonal pyramids. There are one shorter (2.00 Å) and three longer (2.03 Å) Al–C bond lengths. In the seventh Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form distorted AlC3N tetrahedra that share corners with three equivalent SiC4 tetrahedra, corners with nine AlCN3 tetrahedra, and edges with three equivalent SiC4 tetrahedra. All Al–C bond lengths are 2.16 Å. The Al–N bond length is 1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.17 Å) Al–C bond lengths. In the ninth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are one shorter (1.94 Å) and three longer (2.17 Å) Al–C bond lengths. Si4+ is bonded to four C4- atoms to form distorted SiC4 tetrahedra that share corners with six AlC4 tetrahedra, corners with six equivalent SiC4 tetrahedra, and edges with three equivalent AlC3N tetrahedra. There is one shorter (1.73 Å) and three longer (2.17 Å) Si–C bond length. There are seven inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl3Si tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. In the third C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the fourth C4- site, C4- is bonded to three equivalent Al3+ and one Si4+ atom to form CAl3Si tetrahedra that share corners with three equivalent CAl3Si3 octahedra, corners with six equivalent CAl3Si tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the fifth C4- site, C4- is bonded to three equivalent Al3+ and three equivalent Si4+ atoms to form distorted CAl3Si3 octahedra that share corners with three equivalent CAl3Si tetrahedra, corners with three equivalent NAl4 tetrahedra, and edges with six equivalent CAl3Si3 octahedra. In the sixth C4- site, C4- is bonded to six Al3+ atoms to form CAl6 octahedra that share corners with six CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra. In the seventh C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl3Si3 octahedra, corners with six equivalent NAl4 tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr(IrO3)3 by Materials Project

Ba2Sr(IrO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with two BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.89–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.10 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.89–3.01 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (2.92 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (2.98 Å) Sr–O bond lengths. There are six inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, a faceface with one SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, a faceface with one SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Sr2+, and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Ir4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Sr2+, and two Ir4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ir4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na14(WO3)19 by Materials Project

Na14(WO3)19 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.79 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. All Na–O bond lengths are 2.79 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.79 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.83 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.80 Å. There are eleven inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the third W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.95 Å) and four longer (1.97 Å) W–O bond length. In the fourth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.97–2.07 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.04 Å) W–O bond lengths. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.97 Å) W–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two W atoms. In the seventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded in a linear geometry to two W atoms. In the ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventeenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the nineteenth O site, O is bonded to four equivalent Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2VNi9 by Materials Project

Ti2VNi9 is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six VNi12 cuboctahedra, edges with twenty-four NiTi3VNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. There are six shorter (2.52 Å) and six longer (2.55 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3VNi8 cuboctahedra, edges with eighteen NiTi2V2Ni8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with six VNi12 cuboctahedra, and faces with twelve NiTi2V2Ni8 cuboctahedra. There are six shorter (2.52 Å) and six longer (2.55 Å) Ti–Ni bond lengths. In the third Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3VNi8 cuboctahedra, edges with eighteen NiTi3VNi8 cuboctahedra, faces with three equivalent VNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.52–2.56 Å. In the fourth Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi2V2Ni8 cuboctahedra, edges with eighteen NiTi3VNi8 cuboctahedra, faces with three equivalent VNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.52–2.56 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with three equivalent TiNi12 cuboctahedra, corners with nine VNi12 cuboctahedra, edges with twenty-four NiTi3VNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. There are a spread of V–Ni bond distances ranging from 2.51–2.53 Å. In the second V site, V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent VNi12 cuboctahedra, edges with twenty-four NiTi3VNi8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. All V–Ni bond lengths are 2.52 Å. In the third V site, V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with twelve VNi12 cuboctahedra, edges with twenty-four NiTi2V2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi2V2Ni8 cuboctahedra. There are six shorter (2.52 Å) and six longer (2.54 Å) V–Ni bond lengths. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to three Ti, one V, and eight Ni atoms to form distorted NiTi3VNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3VNi8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3VNi8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.54 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3VNi8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four VNi12 cuboctahedra, edges with twelve NiTi2V2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two VNi12 cuboctahedra, and faces with sixteen NiTi2V2Ni8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.53 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to three Ti, one V, and eight Ni atoms to form distorted NiTi3VNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3VNi8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3VNi8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.54 Å. In the fourth Ni site, Ni is bonded to three Ti, one V, and eight Ni atoms to form distorted NiTi3VNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2V2Ni8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3VNi8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.54 Å. In the fifth Ni site, Ni is bonded to two Ti, two equivalent V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with three VNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.58 Å. In the sixth Ni site, Ni is bonded to two equivalent Ti, two equivalent V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.58 Å. In the seventh Ni site, Ni is bonded to two Ti, two equivalent V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with three VNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.58 Å. In the eighth Ni site, Ni is bonded to two equivalent Ti, two equivalent V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four VNi12 cuboctahedra, edges with sixteen NiTi2V2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, and faces with fourteen NiTi2V2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.58 Å. In the ninth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with two VNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.58 Å. In the tenth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with two VNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. In the eleventh Ni site, Ni is bonded to two equivalent Ti, two V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2V2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four VNi12 cuboctahedra, edges with twelve NiTi2V2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two VNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra. In the twelfth Ni site, Ni is bonded to three Ti, one V, and eight Ni atoms to form distorted NiTi3VNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3VNi8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3VNi8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb3V3(FeO8)2 by Materials Project

Li4Nb3V3(FeO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four VO6 octahedra, and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two equivalent VO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.77–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four NbO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. There are two inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the second V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four equivalent NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 2.09–2.16 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.00–2.31 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 2.04–2.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one V+2.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent V+2.33+, and one Fe3+ atom to form distorted OLiV2Fe tetrahedra that share corners with two equivalent OLiNbV2 tetrahedra and corners with two equivalent OLiV2Fe trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent V+2.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent V+2.33+ atoms to form a mixture of distorted corner and edge-sharing OLiNbV2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one V+2.33+ atom to form distorted OLiNb2V tetrahedra that share corners with four equivalent OLiNbVFe tetrahedra and a cornercorner with one OLiV2Fe trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V+2.33+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent V+2.33+, and one Fe3+ atom to form distorted OLiV2Fe trigonal pyramids that share corners with five OLiNbVFe tetrahedra and an edgeedge with one OLiNbV2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Nb5+, one V+2.33+, and one Fe3+ atom to form distorted OLiNbVFe tetrahedra that share corners with three OLiNbVFe tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and an edgeedge with one OLiNbVFe tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one V+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one V+2.33+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnNi9Ge2 by Materials Project

Ni9ZnGe2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni, two equivalent Zn, and two equivalent Ge atoms to form distorted NiZn2Ni8Ge2 cuboctahedra that share corners with twelve NiZn2Ni8Ge2 cuboctahedra, edges with four equivalent ZnNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiZn2Ni8Ge2 cuboctahedra, faces with two equivalent ZnNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiZn2Ni8Ge2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.58 Å. Both Ni–Zn bond lengths are 2.51 Å. Both Ni–Ge bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiZn2Ni8Ge2 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.58 Å) Ni–Ni bond lengths. All Ni–Ge bond lengths are 2.49 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Zn, and two equivalent Ge atoms to form distorted NiZn2Ni8Ge2 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with four equivalent ZnNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiZn2Ni8Ge2 cuboctahedra, faces with two equivalent ZnNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiZn2Ni8Ge2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.58 Å. Both Ni–Zn bond lengths are 2.51 Å. Both Ni–Ge bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to eight equivalent Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with four equivalent NiZn4Ni8 cuboctahedra, corners with eight equivalent GeNi12 cuboctahedra, edges with twenty-four NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with twelve NiZn4Ni8 cuboctahedra. All Ni–Zn bond lengths are 2.58 Å. In the fifth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, corners with four equivalent ZnNi12 cuboctahedra, corners with four equivalent GeNi12 cuboctahedra, edges with twenty-four NiZn4Ni8 cuboctahedra, a faceface with one ZnNi12 cuboctahedra, faces with five equivalent GeNi12 cuboctahedra, and faces with twelve NiZn2Ni8Ge2 cuboctahedra. All Ni–Ge bond lengths are 2.58 Å. Zn is bonded to twelve Ni atoms to form ZnNi12 cuboctahedra that share corners with four equivalent ZnNi12 cuboctahedra, corners with eight equivalent NiNi8Ge4 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen equivalent NiZn2Ni8Ge2 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen NiZn4Ni8 cuboctahedra. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight NiZn4Ni8 cuboctahedra, edges with four equivalent ZnNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiZn2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiZn2Ni8Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4CrSe7 by Materials Project

Yb4CrSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb+2.75+ sites. In the first Yb+2.75+ site, Yb+2.75+ is bonded to seven Se2- atoms to form distorted YbSe7 square pyramids that share corners with four YbSe6 octahedra, corners with four equivalent CrSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, an edgeedge with one CrSe6 octahedra, edges with three equivalent YbSe6 octahedra, and faces with two equivalent YbSe7 square pyramids. The corner-sharing octahedra tilt angles range from 15–93°. There are a spread of Yb–Se bond distances ranging from 2.82–3.55 Å. In the second Yb+2.75+ site, Yb+2.75+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with six YbSe6 octahedra, corners with two equivalent YbSe7 square pyramids, edges with two equivalent CrSe6 octahedra, edges with four YbSe6 octahedra, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Yb–Se bond distances ranging from 2.99–3.07 Å. In the third Yb+2.75+ site, Yb+2.75+ is bonded to six Se2- atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, a cornercorner with one CrSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, corners with two equivalent YbSe7 square pyramids, edges with two equivalent YbSe6 octahedra, an edgeedge with one YbSe7 pentagonal bipyramid, and edges with three equivalent YbSe7 square pyramids. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Yb–Se bond distances ranging from 2.86–3.05 Å. In the fourth Yb+2.75+ site, Yb+2.75+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, corners with two equivalent CrSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, corners with two equivalent YbSe7 square pyramids, edges with two equivalent YbSe6 octahedra, edges with three equivalent CrSe6 octahedra, and edges with three equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–64°. There are a spread of Yb–Se bond distances ranging from 2.86–3.24 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three YbSe6 octahedra, corners with four equivalent YbSe7 square pyramids, edges with two equivalent CrSe6 octahedra, edges with three equivalent YbSe6 octahedra, edges with two equivalent YbSe7 pentagonal bipyramids, and an edgeedge with one YbSe7 square pyramid. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Cr–Se bond distances ranging from 2.45–2.65 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Yb+2.75+ and one Cr3+ atom to form distorted SeYb4Cr trigonal bipyramids that share corners with two equivalent SeYb3Cr2 square pyramids, corners with four equivalent SeYb4 tetrahedra, corners with two equivalent SeYb5 trigonal bipyramids, edges with three equivalent SeYb3Cr2 square pyramids, an edgeedge with one SeYb4 tetrahedra, and edges with three SeYb4Cr trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Yb+2.75+, two equivalent Cr3+, and one Se2- atom. The Se–Se bond length is 2.46 Å. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Yb+2.75+ and one Se2- atom. In the fourth Se2- site, Se2- is bonded to five Yb+2.75+ atoms to form distorted SeYb5 trigonal bipyramids that share corners with two equivalent SeYb3Cr2 square pyramids, corners with four equivalent SeYb4 tetrahedra, corners with two equivalent SeYb4Cr trigonal bipyramids, an edgeedge with one SeYb4 tetrahedra, and edges with three SeYb4Cr trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Yb+2.75+ and one Cr3+ atom. In the sixth Se2- site, Se2- is bonded to four Yb+2.75+ atoms to form SeYb4 tetrahedra that share corners with two equivalent SeYb4 tetrahedra, corners with eight SeYb4Cr trigonal bipyramids, edges with two equivalent SeYb3Cr2 square pyramids, and edges with two SeYb4Cr trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to three Yb+2.75+ and two equivalent Cr3+ atoms to form distorted SeYb3Cr2 square pyramids that share corners with four SeYb4Cr trigonal bipyramids, edges with two equivalent SeYb3Cr2 square pyramids, edges with two equivalent SeYb4 tetrahedra, and edges with three equivalent SeYb4Cr trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNd(SnS3)2 by Materials Project

BaNd(SnS3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.50 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.14 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.25 Å. There are four inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with two equivalent SnS5 trigonal bipyramids, edges with two equivalent SnS6 octahedra, and edges with two equivalent SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.82–3.00 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent SnS6 octahedra and edges with two equivalent SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.53–2.67 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.48–2.57 Å. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.45–2.59 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three Sn+3.50+ atoms to form distorted SBa2Sn3 square pyramids that share corners with eight SBa2Nd2Sn square pyramids, corners with two equivalent SNdSn3 trigonal pyramids, edges with five SBa2Sn3 square pyramids, and a faceface with one SBa2Nd2Sn square pyramid. In the second S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn square pyramids that share corners with nine SBa2Sn3 square pyramids, edges with five SBa2Sn3 square pyramids, and a faceface with one SBa2Nd2Sn square pyramid. In the third S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn square pyramids that share corners with eight SBa2Sn3 square pyramids, edges with five SBa2Nd2Sn square pyramids, and a faceface with one SBa2Sn3 square pyramid. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Nd3+ and one Sn+3.50+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Nd3+, and two equivalent Sn+3.50+ atoms. In the sixth S2- site, S2- is bonded to one Nd3+ and three Sn+3.50+ atoms to form distorted SNdSn3 trigonal pyramids that share corners with six SBa2Sn3 square pyramids, corners with two equivalent SNdSn3 trigonal pyramids, edges with two equivalent SBa2Sn3 square pyramids, and edges with two equivalent SBa2Nd2Sn trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, one Nd3+, and two equivalent Sn+3.50+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and two equivalent Sn+3.50+ atoms. In the ninth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn trigonal bipyramids that share corners with nine SBa2Nd2Sn square pyramids, edges with four SBa2Nd2Sn square pyramids, edges with two equivalent SBa2Nd2Sn trigonal bipyramids, and edges with two equivalent SNdSn3 trigonal pyramids. In the tenth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn square pyramids that share corners with five SBa2Nd2Sn square pyramids, corners with four equivalent SBa2Nd2Sn trigonal bipyramids, corners with two equivalent SNdSn3 trigonal pyramids, edges with three SBa2Nd2Sn square pyramids, edges with two equivalent SBa2Nd2Sn trigonal bipyramids, and a faceface with one SBa2Nd2Sn square pyramid. In the eleventh S2- site, S2- is bonded to two equivalent Ba2+ and three Sn+3.50+ atoms to form distorted SBa2Sn3 square pyramids that share corners with four SBa2Sn3 square pyramids, corners with three equivalent SBa2Nd2Sn trigonal bipyramids, edges with four SBa2Sn3 square pyramids, an edgeedge with one SBa2Nd2Sn trigonal bipyramid, and edges with two equivalent SNdSn3 trigonal pyramids. In the twelfth S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and one Sn+3.50+ atom to form distorted SBa2Nd2Sn square pyramids that share corners with eight SBa2Sn3 square pyramids, corners with two equivalent SBa2Nd2Sn trigonal bipyramids, corners with two equivalent SNdSn3 trigonal pyramids, edges with four SBa2Sn3 square pyramids, an edgeedge with one SBa2Nd2Sn trigonal bipyramid, and faces with two SBa2Nd2Sn square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKMg14O15 by Materials Project

CsKMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four O2- atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Cs–O bond lengths. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.39–2.61 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four MgO5 trigonal bipyramids and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.96–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.01 Å) and four longer (2.11 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, and edges with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 2.02–2.37 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (1.95 Å) and two longer (2.07 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with six MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mg–O bond distances ranging from 2.00–2.44 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.21 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with five MgO5 trigonal bipyramids, edges with three MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share a cornercorner with one OKMg5 octahedra, corners with two equivalent OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with two equivalent OKMg5 octahedra, corners with three OMg5 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OKMg5 octahedra, corners with two equivalent OMg5 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Mg2+ atoms. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 trigonal bipyramids, edges with three OMg6 octahedra, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 71°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mg2+ atoms. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra and edges with four OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 trigonal bipyramids, edges with two equivalent OKMg5 octahedra, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Mg2+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+ and four Mg2+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAl2Ni9 by Materials Project

TaNi9Al2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiTa2Al2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. There are four shorter (2.55 Å) and eight longer (2.57 Å) Ta–Ni bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with twelve NiTa4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiTa4Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.55 Å. In the third Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Al bond lengths are 2.54 Å. In the fourth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. All Ni–Al bond lengths are 2.48 Å. In the fifth Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Al bond lengths are 2.54 Å. In the sixth Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.51 Å. Both Ni–Al bond lengths are 2.54 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiTa4Ni8 cuboctahedra, a faceface with one TaNi12 cuboctahedra, faces with five equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Al11Ni by Materials Project

Ti4NiAl11 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent NiTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl8Ni4 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, a faceface with one NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.74–3.01 Å. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al6Ni2 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.94 Å. In the third Ti site, Ti is bonded to four equivalent Ni and eight Al atoms to form TiAl8Ni4 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, faces with four equivalent NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Ni2 cuboctahedra. All Ti–Ni bond lengths are 2.76 Å. There are four shorter (2.67 Å) and four longer (2.76 Å) Ti–Al bond lengths. In the fourth Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.93 Å. Ni is bonded to four equivalent Ti and eight Al atoms to form NiTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent NiTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, faces with four equivalent NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.74 Å) Ni–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four Ti, two equivalent Ni, and six Al atoms to form distorted AlTi4Al6Ni2 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Ni2 cuboctahedra, faces with two equivalent NiTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.91 Å. In the third Al site, Al is bonded to four Ti, two equivalent Ni, and six Al atoms to form distorted AlTi4Al6Ni2 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Ni2 cuboctahedra, faces with two equivalent NiTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al6Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the fifth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the sixth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl8Ni4 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the seventh Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent NiTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl8Ni4 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, a faceface with one NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(GaNi4)3 by Materials Project

Nb(Ni4Ga)3 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiNb2Ga2Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with twelve NiNb4Ni8 cuboctahedra. There are four shorter (2.55 Å) and eight longer (2.57 Å) Nb–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight Ni atoms to form NiNb4Ni8 cuboctahedra that share corners with twelve NiNb4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiNb2Ga2Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiNb4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Ga bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.55 Å. In the fourth Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Ga atoms to form NiNb2Ga2Ni8 cuboctahedra that share corners with twelve NiNb2Ga2Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Ga bond lengths are 2.55 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiNb2Ga2Ni8 cuboctahedra, edges with eight GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. There are two shorter (2.49 Å) and two longer (2.54 Å) Ni–Ga bond lengths. In the sixth Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Ga atoms to form NiNb2Ga2Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. Both Ni–Ga bond lengths are 2.55 Å. In the seventh Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Ga atoms to form NiNb2Ga2Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are two shorter (2.52 Å) and four longer (2.55 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight GaNi12 cuboctahedra, edges with twenty-four NiNb4Ni8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with five GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. In the second Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with twelve GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with six GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbVCo6 by Materials Project

NbVCo6 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Co atoms to form NbCo12 cuboctahedra that share corners with three equivalent VCo12 cuboctahedra, corners with six equivalent NbCo12 cuboctahedra, corners with six equivalent CoNb2V2Co8 cuboctahedra, edges with twenty-one CoNbV3Co8 cuboctahedra, faces with three equivalent NbCo12 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with twelve CoNb3VCo8 cuboctahedra. There are nine shorter (2.56 Å) and three longer (2.64 Å) Nb–Co bond lengths. In the second Nb site, Nb is bonded to twelve Co atoms to form NbCo12 cuboctahedra that share corners with six equivalent CoNbV3Co8 cuboctahedra, corners with nine NbCo12 cuboctahedra, edges with twenty-one CoNb3VCo8 cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoNbV3Co8 cuboctahedra. There are a spread of Nb–Co bond distances ranging from 2.53–2.60 Å. In the third Nb site, Nb is bonded to twelve Co atoms to form NbCo12 cuboctahedra that share corners with six equivalent CoNbV3Co8 cuboctahedra, corners with nine NbCo12 cuboctahedra, edges with twenty-one CoNb3VCo8 cuboctahedra, faces with three equivalent NbCo12 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with twelve CoNb3VCo8 cuboctahedra. There are a spread of Nb–Co bond distances ranging from 2.55–2.62 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with three equivalent NbCo12 cuboctahedra, corners with six equivalent VCo12 cuboctahedra, corners with six equivalent CoNb2V2Co8 cuboctahedra, edges with twenty-one CoNbV3Co8 cuboctahedra, faces with three equivalent NbCo12 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with twelve CoNbV3Co8 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.47–2.56 Å. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoNb2V2Co8 cuboctahedra, edges with eighteen CoNbV3Co8 cuboctahedra, faces with three equivalent VCo12 cuboctahedra, faces with five NbCo12 cuboctahedra, and faces with twelve CoNbV3Co8 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.51–2.55 Å. In the third V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoNbV3Co8 cuboctahedra, edges with eighteen CoNb2V2Co8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with seven NbCo12 cuboctahedra, and faces with twelve CoNb3VCo8 cuboctahedra. There are three shorter (2.53 Å) and nine longer (2.55 Å) V–Co bond lengths. There are eleven inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nb, two V, and eight Co atoms to form distorted CoNb2V2Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb2V2Co8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, faces with two equivalent NbCo12 cuboctahedra, faces with two VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. Both Co–Nb bond lengths are 2.55 Å. There are one shorter (2.47 Å) and one longer (2.55 Å) Co–V bond lengths. There are a spread of Co–Co bond distances ranging from 2.48–2.62 Å. In the second Co site, Co is bonded to three Nb, one V, and eight Co atoms to form distorted CoNb3VCo8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb2V2Co8 cuboctahedra, edges with two equivalent VCo12 cuboctahedra, edges with five NbCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with three NbCo12 cuboctahedra, and faces with fifteen CoNb3VCo8 cuboctahedra. All Co–Nb bond lengths are 2.56 Å. The Co–V bond length is 2.53 Å. There are a spread of Co–Co bond distances ranging from 2.45–2.65 Å. In the third Co site, Co is bonded to one Nb, three V, and eight Co atoms to form distorted CoNbV3Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNbV3Co8 cuboctahedra, a faceface with one NbCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. The Co–Nb bond length is 2.53 Å. Both Co–V bond lengths are 2.56 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.65 Å. In the fourth Co site, Co is bonded to three Nb, one V, and eight Co atoms to form distorted CoNb3VCo8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb2V2Co8 cuboctahedra, edges with two equivalent VCo12 cuboctahedra, edges with five NbCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with three NbCo12 cuboctahedra, and faces with fifteen CoNb3VCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.65 Å. In the fifth Co site, Co is bonded to one Nb, three V, and eight Co atoms to form distorted CoNbV3Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNbV3Co8 cuboctahedra, a faceface with one NbCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.65 Å. In the sixth Co site, Co is bonded to one Nb, three V, and eight Co atoms to form distorted CoNbV3Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNbV3Co8 cuboctahedra, a faceface with one NbCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. The Co–V bond length is 2.53 Å. There are two shorter (2.44 Å) and two longer (2.54 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to three Nb, one V, and eight Co atoms to form distorted CoNb3VCo8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three VCo12 cuboctahedra, edges with four NbCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with three NbCo12 cuboctahedra, and faces with fifteen CoNb3VCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.66 Å. In the eighth Co site, Co is bonded to two equivalent Nb, two V, and eight Co atoms to form distorted CoNb2V2Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb2V2Co8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, faces with two equivalent NbCo12 cuboctahedra, faces with two VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.62 Å. In the ninth Co site, Co is bonded to three Nb, one V, and eight Co atoms to form distorted CoNb3VCo8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three VCo12 cuboctahedra, edges with four NbCo12 cuboctahedra, edges with fourteen CoNbV3Co8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with three NbCo12 cuboctahedra, and faces with fifteen CoNb3VCo8 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. In the tenth Co site, Co is bonded to two Nb, two equivalent V, and eight Co atoms to form CoNb2V2Co8 cuboctahedra that share corners with two equivalent NbCo12 cuboctahedra, corners with two equivalent VCo12 cuboctahedra, corners with fourteen CoNbV3Co8 cuboctahedra, edges with two equivalent VCo12 cuboctahedra, edges with four NbCo12 cuboctahedra, edges with twelve CoNb3VCo8 cuboctahedra, faces with two NbCo12 cuboctahedra, faces with two equivalent VCo12 cuboctahedra, and faces with sixteen CoNb3VCo8 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.57 Å) Co–Co bond lengths. In the eleventh Co site, Co is bonded to one Nb, three V, and eight Co atoms to form CoNbV3Co8 cuboctahedra that share corners with four NbCo12 cuboctahedra, corners with fourteen CoNb3VCo8 cuboctahedra, edges with two equivalent NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoNbV3Co8 cuboctahedra, a faceface with one NbCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoNb3VCo8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.60 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4MnS7 by Materials Project

Yb4MnS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share corners with two equivalent YbS6 octahedra, corners with two equivalent MnS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with three equivalent YbS6 octahedra, and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Yb–S bond distances ranging from 2.66–2.84 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with six YbS6 octahedra, corners with two equivalent YbS5 square pyramids, edges with two equivalent MnS6 octahedra, edges with four YbS6 octahedra, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Yb–S bond distances ranging from 2.77–3.03 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share a cornercorner with one YbS6 octahedra, a cornercorner with one MnS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, corners with two equivalent YbS5 square pyramids, edges with two equivalent YbS6 octahedra, an edgeedge with one YbS7 pentagonal bipyramid, and edges with three equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Yb–S bond distances ranging from 2.67–2.99 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent MnS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, a cornercorner with one SYb4S trigonal bipyramid, edges with two equivalent YbS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with three equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Yb–S bond distances ranging from 2.65–3.14 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three YbS6 octahedra, corners with two equivalent YbS5 square pyramids, corners with two equivalent SYb4S trigonal bipyramids, edges with two equivalent MnS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of Mn–S bond distances ranging from 2.26–2.55 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Yb3+, two equivalent Mn2+, and one S2- atom. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded to four Yb3+ and one S2- atom to form distorted SYb4S trigonal bipyramids that share a cornercorner with one YbS6 octahedra, corners with two equivalent MnS6 octahedra, corners with two equivalent SYb4 tetrahedra, corners with four equivalent SYb5 trigonal bipyramids, and edges with three SYb4S trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–67°. In the fourth S2- site, S2- is bonded to five Yb3+ atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent SYb3Mn2 square pyramids, corners with four equivalent SYb4 tetrahedra, corners with four equivalent SYb4S trigonal bipyramids, an edgeedge with one SYb4 tetrahedra, and edges with three SYb4S trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb3+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded to four Yb3+ atoms to form SYb4 tetrahedra that share corners with two equivalent SYb4 tetrahedra, corners with six SYb4S trigonal bipyramids, edges with two equivalent SYb3Mn2 square pyramids, and an edgeedge with one SYb5 trigonal bipyramid. In the seventh S2- site, S2- is bonded to three Yb3+ and two equivalent Mn2+ atoms to form distorted SYb3Mn2 square pyramids that share corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Mn2 square pyramids, and edges with two equivalent SYb4 tetrahedra.

36 MATERIALS SCIENCE↗