SEARCH · Engineering Papers

Results for “66”

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.

SourceResearch connectionFrom yearThrough year

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

At least 145 records · Page 8

All sources NASA NTRS DOE OSTI

DOE OSTI2015

Predictors of Toxicity Associated With Stereotactic Body Radiation Therapy to the Central Hepatobiliary Tract

Purpose: To identify dosimetric predictors of hepatobiliary (HB) toxicity associated with stereotactic body radiation therapy (SBRT) for liver tumors. Methods and Materials: We retrospectively reviewed 96 patients treated with SBRT for primary (53%) or metastatic (47%) liver tumors between March 2006 and November 2013. The central HB tract (cHBT) was defined by a 15-mm expansion of the portal vein from the splenic confluence to the first bifurcation of left and right portal veins. Patients were censored for toxicity upon local progression or additional liver-directed therapy. HB toxicities were graded according to Common Terminology Criteria for Adverse Events version 4.0. To compare different SBRT fractionations, doses were converted to biologically effective doses (BED) by using the standard linear quadratic model α/β = 10 (BED10). Results: Median follow-up was 12.7 months after SBRT. Median BED10 was 85.5 Gy (range: 37.5-151.2). The median number of fractions was 5 (range: 1-5), with 51 patients (53.1%) receiving 5 fractions and 29 patients (30.2%) receiving 3 fractions. In total, there were 23 (24.0%) grade 2+ and 18 (18.8%) grade 3+ HB toxicities. Nondosimetric factors predictive of grade 3+ HB toxicity included cholangiocarcinoma (CCA) histology (P<.0001), primary liver tumor (P=.0087), and biliary stent (P<.0001). Dosimetric parameters most predictive of grade 3+ HB toxicity were volume receiving above BED10 of 72 Gy (V{sub BED10}72) ≥ 21 cm{sup 3} (relative risk [RR]: 11.6, P<.0001), V{sub BED10}66 ≥ 24 cm{sup 3} (RR: 10.5, P<.0001), and mean BED10 (Dmean{sub BED10}) cHBT ≥14 Gy (RR: 9.2, P<.0001), with V{sub BED10}72 and V{sub BED10}66 corresponding to V40 and V37.7 for 5 fractions and V33.8 and V32.0 for 3 fractions, respectively. V{sub BED10}72 ≥ 21 cm{sup 3}, V{sub BED10}66 ≥ 24 cm{sup 3}, and Dmean{sub BED10} cHBT ≥14 Gy were consistently predictive of grade 3+ toxicity on multivariate analysis. Conclusions: V{sub BED10}72, V{sub BED10}66, and Dmean{sub BED10} to cHBT are associated with HB toxicity. We suggest V{sub BED10}72 < 21 cm{sup 3} (5-fraction: V40 < 21 cm{sup 3}; 3-fraction: V33.8 < 21 cm{sup 3}), V{sub BED10}66 < 24 cm{sup 3} (5-fraction: V37.7 < 24 cm{sup 3}; 3-fraction: V32 < 24 cm{sup 3}) as potential dose constraints for the cHBT when clinically indicated.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2020

Materials Data on FeCu4Re14(Mo3S20)2 by Materials Project

Re14FeCu4(Mo3S20)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three CuS4 tetrahedra and edges with six ReS6 octahedra. There are three shorter (2.35 Å) and three longer (2.59 Å) Mo–S bond lengths. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three CuS4 tetrahedra and edges with six ReS6 octahedra. There are three shorter (2.35 Å) and three longer (2.59 Å) Mo–S bond lengths. In the third Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent FeS4 tetrahedra, an edgeedge with one MoS6 octahedra, and edges with five ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.59 Å. In the fourth Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.60 Å. In the fifth Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, an edgeedge with one MoS6 octahedra, and edges with five ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. There are eight inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three CuS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. In the second Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. In the third Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three CuS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. In the fourth Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. In the fifth Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. In the sixth Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent FeS4 tetrahedra, edges with three MoS6 octahedra, and edges with three ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.33–2.54 Å. In the seventh Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. In the eighth Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, edges with three MoS6 octahedra, and edges with three ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six MoS6 octahedra and corners with six ReS6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are three shorter (2.26 Å) and one longer (2.28 Å) Fe–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three MoS6 octahedra and corners with nine ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are three shorter (2.26 Å) and one longer (2.28 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three MoS6 octahedra and corners with nine ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Cu–S bond distances ranging from 2.25–2.28 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three MoS6 octahedra and corners with nine ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are three shorter (2.26 Å) and one longer (2.28 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three MoS6 octahedra and corners with nine ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Cu–S bond distances ranging from 2.26–2.28 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two Re3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the fifth S2- site, S2- is bonded to one Mo+5.33+, two Re3+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe2Mo tetrahedra. In the sixth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe2Mo tetrahedra and edges with three SCuRe3 tetrahedra. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two Re3+ atoms. In the ninth S2- site, S2- is bonded to three Re3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe3 tetrahedra. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. Both S–Re bond lengths are 2.34 Å. In the eleventh S2- site, S2- is bonded to one Mo+5.33+, two Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe3 tetrahedra and edges with three SCuRe2Mo tetrahedra. In the twelfth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe2Mo tetrahedra and edges with three SCuRe3 tetrahedra. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. The S–Mo bond length is 2.35 Å. Both S–Re bond lengths are 2.34 Å. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two Re3+ atoms. The S–Mo bond length is 2.35 Å. The S–Re bond length is 2.34 Å. In the fifteenth S2- site, S2- is bonded to three Re3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe3 tetrahedra. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the seventeenth S2- site, S2- is bonded to one Mo+5.33+, two Re3+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe2Mo tetrahedra. The S–Mo bond length is 2.59 Å. The S–Re bond length is 2.53 Å. In the eighteenth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe2Mo tetrahedra. The S–Mo bond length is 2.59 Å. Both S–Re bond lengths are 2.53 Å. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two Re3+ atoms. In the twenty-first S2- site, S2- is bonded to three Re3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe3 tetrahedra. Both S–Re bond lengths are 2.55 Å. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the twenty-third S2- site, S2- is bonded to two Mo+5.33+, one Re3+, and one Fe2+ atom to form distorted SFeReMo2 tetrahedra that share corners with three SFeReMo2 tetrahedra and edges with three SCuRe2Mo tetrahedra. In the twenty-fourth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe2Mo tetrahedra and edges with three SFeRe2Mo tetrahedra. In the twenty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo+5.33+ and one Re3+ atom. In the twenty-seventh S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Fe2+ atom to form distorted SFeRe2Mo tetrahedra that share corners with three SFeReMo2 tetrahedra and edges with three SCuRe2Mo tetrahedra. In the twenty-eighth S2- site, S2- is bonded to one Mo+5.33+, two Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe2Mo tetrahedra and edges with three SCuRe3 tetrahedra. In the twenty-ninth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Fe2+ atom to form distorted SFeRe2Mo tetrahedra that share corners with three SFeReMo2 tetrahedra and edges with three SCuRe3 tetrahedra. In the thirtieth S2- site, S2- is bonded to three Re3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Fe3CoO8 by Materials Project

Li2Fe3CoO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.04 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.98 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There is two shorter (1.94 Å) and two longer (1.97 Å) Co–O bond length. In the second Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the third Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the fourth Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is three shorter (1.95 Å) and one longer (1.99 Å) Co–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the third O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with two OFe3Co tetrahedra and corners with four OLiFe2Co trigonal pyramids. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the sixth O site, O is bonded to three Fe and one Co atom to form distorted corner-sharing OFe3Co trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the eighth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with five OLi2Fe2 trigonal pyramids, and an edgeedge with one OFe3Co tetrahedra. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the eleventh O site, O is bonded to three Fe and one Co atom to form distorted OFe3Co tetrahedra that share corners with five OLi2Fe2 trigonal pyramids and an edgeedge with one OLiFe2Co trigonal pyramid. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifteenth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 trigonal pyramids that share corners with two OFe3Co tetrahedra, corners with three OLiFe2Co trigonal pyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the nineteenth O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with three OFe3Co tetrahedra, corners with six OLiFe2Co trigonal pyramids, and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the twenty-first O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with three OLi2Fe2 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and an edgeedge with one OLiFe2Co trigonal pyramid. In the twenty-second O site, O is bonded to three Fe and one Co atom to form distorted OFe3Co tetrahedra that share corners with four OLi2Fe2 trigonal pyramids and edges with two OLiFe2Co trigonal pyramids. In the twenty-third O site, O is bonded to one Li, two Fe, and one Co atom to form distorted OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with two OLiFe3 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and edges with two OLiFe2Co trigonal pyramids. In the twenty-fourth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with three OLiFe3 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and edges with two OLiFe2Co trigonal pyramids. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the twenty-sixth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with four OLi2Fe2 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and an edgeedge with one OLiFe2Co trigonal pyramid. In the twenty-seventh O site, O is bonded to three Fe and one Co atom to form distorted OFe3Co tetrahedra that share corners with five OLiFe3 trigonal pyramids and edges with three OLiFe2Co trigonal pyramids. In the twenty-eighth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share corners with three OLi2Fe2 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and edges with two OLiFe2Co trigonal pyramids. In the twenty-ninth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 trigonal pyramids that share corn

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La12Ga23WO56 by Materials Project

La12WGa23O56 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. In the third La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.95 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.92 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the ninth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. In the tenth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. In the eleventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.94 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with six GaO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. There are twenty-three inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the fourth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the sixth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the seventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.87 Å) Ga–O bond length. In the ninth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the tenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the eleventh Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. In the fourteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the fifteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the eighteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the nineteenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the twentieth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.05 Å. In the twenty-second Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are one shorter (2.02 Å) and five longer (2.03 Å) Ga–O bond lengths. In the twenty-third Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.05 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the second O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the twenty-fifth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-sixth O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the twenty-seventh O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-eighth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-ninth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirtieth O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the thirty-first O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirty-second O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the fortieth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the forty-first O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the forty-second O site, O is bonded in a 4-coordinate geometry to two La and

36 MATERIALS SCIENCE↗

DOE OSTI2019

Materials Data on Ba8Ca8Tl7(Cu4O13)3 by Materials Project

Ba8Ca8Tl7(Cu4O13)3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.17 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.60 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.52 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.53 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.54 Å) Ca–O bond lengths. There are six inequivalent Cu+2.08+ sites. In the first Cu+2.08+ site, Cu+2.08+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.95 Å) and one longer (2.76 Å) Cu–O bond lengths. In the second Cu+2.08+ site, Cu+2.08+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the third Cu+2.08+ site, Cu+2.08+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.75 Å) Cu–O bond lengths. In the fourth Cu+2.08+ site, Cu+2.08+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.74 Å) Cu–O bond lengths. In the fifth Cu+2.08+ site, Cu+2.08+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the sixth Cu+2.08+ site, Cu+2.08+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.75 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tl–O bond distances ranging from 2.03–2.75 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tl–O bond distances ranging from 2.04–2.75 Å. In the fourth Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tl–O bond distances ranging from 2.06–2.76 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.08+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.08+ atoms. In the fourth O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.08+ atoms to form distorted OCa4Cu2 octahedra that share corners with eight OBa2Ca2Cu2 octahedra, edges with three OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.08+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.08+, and one Tl3+ atom. In the seventh O2- site, O2- is bonded to one Ba2+ and five Tl3+ atoms to form distorted OBaTl5 octahedra that share corners with eight OBa2Ca2Cu2 octahedra and edges with eight OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–45°. In the eighth O2- site, O2- is bonded to one Ba2+ and five Tl3+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–45°. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.08+, and one Tl3+ atom. In the tenth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.08+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.08+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the twelfth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.08+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the fourteenth O2- site, O2- is bonded to one Ba2+ and five equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 10–44°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba10Pr2Y3(Cu3O7)5 by Materials Project

Ba10Pr2Y3(Cu3O7)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.99 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.00 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Pr–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Y–O bond lengths. There are eight inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.29 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.28 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.28 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.21 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.22 Å. In the sixth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the seventh Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. In the eighth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.97 Å) Cu–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the thirteenth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Materials Data on Li2Ni3WO8 by Materials Project

Li2WNi3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. There are twelve inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.18 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.10 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.11 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.12 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.09 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.18 Å. In the seventh Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.18 Å. In the eighth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.10 Å. In the ninth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.12 Å. In the tenth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.12 Å. In the eleventh Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. In the twelfth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.18 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na4Ca7MnSi12(HO9)4 by Materials Project

Na4Ca7MnSi12(HO9)4 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.32 Å. There are a spread of Na–O bond distances ranging from 2.33–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and eight O2- atoms. The Na–H bond length is 2.32 Å. There are a spread of Na–O bond distances ranging from 2.30–3.08 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and eight O2- atoms. The Na–H bond length is 2.32 Å. There are a spread of Na–O bond distances ranging from 2.32–3.08 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and eight O2- atoms. The Na–H bond length is 2.32 Å. There are a spread of Na–O bond distances ranging from 2.31–3.09 Å. There are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.46 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.48 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.21–2.44 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–67°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn2+, one Si4+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded to two Ca2+, one Mn2+, and one Si4+ atom to form distorted corner-sharing OCa2MnSi tetrahedra. In the twenty-second O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with two ONaCaMnSi trigonal pyramids and an edgeedge with one OCa3Si tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with two ONaCa2Si trigonal pyramids and an edgeedge with one OCa3Si tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Na1+, one Ca2+, one Mn2+, and one Si4+ atom to form distorted corner-sharing ONaCaMnSi trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Na1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing ONaCa2Si trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Na1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing ONaCa2Si trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn2+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗

NASA NTRS1944

The Effects of a Highly Cambered Low-Drag Wing and of Auxiliary Flaps on the High-Speed Aerodynamic Characteristics of a Twin-Engine Pursuit Airplane Model

Results are presented for tests of two wings, an NACA 230-series wing and a highly-cambered NACA 66-series wing on a twin-engine pursuit airplane. Auxiliary control flaps were tested in combinations with each wing. Data showing comparison of high-speed aerodynamic characteristics of the model when equipped with each wing, the effect of the auxiliary control flaps on aerodynamic characteristics, and elevator effectiveness for the model with the 66-series wing are presented. High-speed aerodynamic characteristics of the model were improved with the 66-series wing.

AIRFOILS - NACA 66,2-416-66,2-616 - CHAR & MOMENTS↗

DOE OSTI2021

A General Strategy to Immobilize Single‐Atom Catalysts in Metal–Organic Frameworks for Enhanced Photocatalysis

Abstract Single‐atom catalysts (SACs) are witnessing rapid development due to their high activity and selectivity toward diverse reactions. However, it remains a grand challenge in the general synthesis of SACs, particularly featuring an identical chemical microenvironment and on the same support. Herein, a universal synthetic protocol is developed to immobilize SACs in metal–organic frameworks (MOFs). Significantly, by means of SnO 2 as a mediator or adaptor, not only different single‐atom metal sites, such as Pt, Cu, and Ni, etc., can be installed, but also the MOF supports can be changed (for example, UiO‐66‐NH 2 , PCN‐222, and DUT‐67) to afford M 1 /SnO 2 /MOF architecture. Taking UiO‐66‐NH 2 as a representative, the Pt 1 /SnO 2 /MOF exhibits approximately five times higher activity toward photocatalytic H 2 production than the corresponding Pt nanoparticles (≈2.5 nm) stabilized by SnO 2 /UiO‐66‐NH 2 . Remarkably, despite featuring identical parameters in the chemical microenvironment and support in M 1 /SnO 2 /UiO‐66‐NH 2 , the Pt 1 catalyst possesses a hydrogen evolution rate of 2167 µmol g –1 h –1 , superior to the Cu 1 and Ni 1 counterparts, which is attributed to the differentiated hydrogen binding free energies, as supported by density‐functional theory (DFT) calculations. This is thought to be the first report on a universal approach toward the stabilization of SACs with identical chemical microenvironment on an identical support.

Sui, Jianfei↗

DOE OSTI2023

Can Zn isotopes in sediments record past eutrophication of freshwater lakes? A pilot study at Lake Baldegg (Switzerland)

In this study, the speciation and isotopic composition of Zn were traced across the sediments of a freshwater lake that experienced one hundred years of strong eutrophication, in order to assess the potential of sedimentary Zn isotopes to record such an environmental disturbance. Here, the results indicate that the sedimentary Zn isotope signal varied with the change from pre-eutrophic to eutrophic conditions in the investigated lake. The average δ 66 Zn JMC value of the dominantly allochthonous lithogenic sediments deposited during the pre-eutrophic period was +0.27‰ ±0.05‰ (i.e. similar to the δ 66 Zn JMC value of +0.28‰ ±0.05‰ proposed for Bulk Silicate Earth), while enhanced autochthonous biochemical sedimentation during the eutrophic period resulted in significantly lower δ 66 Zn JMC values down to +0.04‰ ±0.06‰. Synchrotron-based X-ray absorption spectroscopy data revealed a concomitant change in Zn speciation from a dominant fraction of Zn in clay minerals during the pre-eutrophic period to a major fraction of Zn in ZnS during the eutrophic period. A linear regression relating the sedimentary Zn isotope signal to the fraction of Zn in ZnS indicated δ 66 Zn JMC values of +0.27‰ ±0.06‰ and 0.00‰ ±0.08‰ for Zn in clay minerals and in ZnS, respectively. The enrichment of light Zn in ZnS in the eutrophic sediments is tentatively attributed to enhanced biological uptake of light Zn in the water column, which resulted in an enhanced flux of organic-bound Zn towards the sediments and further transformation of organic Zn into ZnS upon biomass mineralization during early diagenesis. This hypothesis is in agreement with the fractionation towards lighter Zn reported for both biological uptake of Zn and ZnS precipitation. The results of this study emphasize the potential of sedimentary Zn isotopes to register past eutrophic periods in freshwater lakes, and thus to serve as a probe of paleo-environmental conditions and/or past land use at the catchment scale.

58 GEOSCIENCES↗

DOE OSTI2011

Role of Principal Component Analysis in Predicting Toxicity in Prostate Cancer Patients Treated With Hypofractionated Intensity-Modulated Radiation Therapy

Purpose: To determine if principal component analysis (PCA) and standard parameters of rectal and bladder wall dose-volume histograms (DVHs) of prostate cancer patients treated with hypofractionated image-guided intensity-modulated radiotherapy (hypo-IMRT) can predict acute and late gastrointestinal (GI) toxicity. Methods and Materials: One hundred twenty-one patients underwent hypo-IMRT at 3 Gy/fraction, 5 days/week to either 60 Gy or 66 Gy, with daily online image guidance. Acute and late GI and genitourinary (GU) toxicity were recorded weekly during treatment and at each follow-up. All Radiation Therapy Oncology Group (RTOG) criteria toxicity scores were dichotomized as <2 and {>=}2. Standard dosimetric parameters and the first five to six principal components (PCs) of bladder and rectal wall DVHs were tested for association with the dichotomized toxicity outcomes, using logistic regression. Results: Median follow-up of all patients was 47 months (60 Gy cohort= 52 months; 66 Gy cohort= 31 months). The incidence rates of {>=}2 acute GI and GU toxicity were 14% and 29%, respectively, with no Grade {>=}3 acute GU toxicity. Late GI and GU toxicity scores {>=}2 were 16% and 15%, respectively. There was a significant difference in late GI toxicity {>=}2 when comparing the 66 Gy to the 60 Gy cohort (38% vs. 8%, respectively, p = 0.0003). The first PC of the rectal DVH was associated with late GI toxicity (odds ratio [OR], 6.91; p < 0.001), though it was not significantly stronger than standard DVH parameters such as Dmax (OR, 6.9; p < 0.001) or percentage of the organ receiving a 50% dose (V50) (OR, 5.95; p = 0 .001). Conclusions: Hypofractionated treatment with 60 Gy in 3 Gy fractions is well tolerated. There is a steep dose response curve between 60 Gy and 66 Gy for RTOG Grade {>=}2 GI effects with the dose constraints employed. Although PCA can predict late GI toxicity for patients treated with hypo-IMRT for prostate cancer, it provides no additional information over using more standard DVH parameters.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2014

Volumetric tumor burden and its effect on brachial plexus dosimetry in head and neck intensity-modulated radiotherapy

To determine the effect of gross tumor volume of the primary (GTV-P) and nodal (GTV-N) disease on planned radiation dose to the brachial plexus (BP) in head and neck intensity-modulated radiotherapy (IMRT). Overall, 75 patients underwent definitive IMRT to a median total dose of 69.96 Gy in 33 fractions. The right BP and left BP were prospectively contoured as separate organs at risk. The GTV was related to BP dose using the unpaired t-test. Receiver operating characteristics curves were constructed to determine optimized volumetric thresholds of GTV-P and GTV-N corresponding to a maximum BP dose cutoff of > 66 Gy. Multivariate analyses were performed to account for factors associated with a higher maximal BP dose. A higher maximum BP dose (> 66 vs ≤ 66 Gy) correlated with a greater mean GTV-P (79.5 vs 30.8 cc; p = 0.001) and ipsilateral GTV-N (60.6 vs 19.8 cc; p = 0.014). When dichotomized by the optimized nodal volume, patients with an ipsilateral GTV-N ≥ 4.9 vs < 4.9 cc had a significant difference in maximum BP dose (64.2 vs 59.4 Gy; p = 0.001). Multivariate analysis confirmed that an ipsilateral GTV-N ≥ 4.9 cc was an independent predictor for the BP to receive a maximal dose of > 66 Gy when adjusted individually for BP volume, GTV-P, the use of a low anterior neck field technique, total planned radiation dose, and tumor category. Although both the primary and the nodal tumor volumes affected the BP maximal dose, the ipsilateral nodal tumor volume (GTV-N ≥ 4.9 cc) was an independent predictor for high maximal BP dose constraints in head and neck IMRT.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2023

Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes

Grafting metal cations to missing linker defect sites in zirconium-based metal–organic frameworks, such as UiO-66, produces a uniquely well-defined and homotopic catalytically active site. We present here the synthesis and characterization of a group of UiO-66-supported metal catalysts, M-UiO-66 (M = Ni, Co, Cu, and Cr), for the catalytic dimerization of alkenes. The hydrogen–deuterium exchange via deuterium oxide adsorption followed by infrared spectroscopy showed that the last molecular water ligand desorbs from the sites after evacuation at 300 °C leading to M(OH)-UiO-66 structures. Adsorption of 1-butene is studied using calorimetry and density functional theory techniques to characterize the interactions of the alkene with metal cation sites that are found active for alkene oligomerization. For the most active Ni-UiO-66, the removal of molecular water from the active site significantly increases the 1-butene adsorption enthalpy and almost doubles the catalytic activity for 1-butene dimerization in comparison to the presence of water ligands. Other M-UiO-66 (M = Co, Cu, and Cr) exhibit 1–3 orders of magnitude lower catalytic activities compared to Ni-UiO-66. The catalytic activities correlate linearly with the Gibbs free energy of 1-butene adsorption. Furthermore, density functional theory calculations probing the Cossee–Arlman mechanism for all metals support the differences in activity, providing a molecular level understanding of the metal site as the active center for 1-butene dimerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

SU-F-BRF-07: Impact of Different Patient Setup Strategies in Adaptive Radiation Therapy with Simultaneous Integrated Volume-Adapted Boost of NSCLC

Purpose: To evaluate the potential impact of several setup error correction strategies on a proposed image-guided adaptive radiotherapy strategy for locally advanced lung cancer. Methods: Daily 4D cone-beam CT and weekly 4D fan-beam CT images were acquired from 9 lung cancer patients undergoing concurrent chemoradiation therapy. Initial planning CT was deformably registered to daily CBCT images to generate synthetic treatment courses. An adaptive radiation therapy course was simulated using the weekly CT images with replanning twice and a hypofractionated, simultaneous integrated boost to a total dose of 66 Gy to the original PTV and either a 66 Gy (no boost) or 82 Gy (boost) dose to the boost PTV (ITV + 3mm) in 33 fractions with IMRT or VMAT. Lymph nodes (LN) were not boosted (prescribed to 66 Gy in both plans). Synthetic images were rigidly, bony (BN) or tumor and carina (TC), registered to the corresponding plan CT, dose was computed on these from adaptive replans (PLAN) and deformably accumulated back to the original planning CT. Cumulative D98% of CTV of PT (ITV for 82Gy) and LN, and normal tissue dose changes were analyzed. Results: Two patients were removed from the study due to large registration errors. For the remaining 7 patients, D98% for CTV-PT (ITV-PT for 82 Gy) and CTV-LN was within 1 Gy of PLAN for both 66 Gy and 82 Gy plans with both setup techniques. Overall, TC based setup provided better results, especially for LN coverage (p = 0.1 for 66Gy plan and p = 0.2 for 82 Gy plan, comparison of BN and TC), though not significant. Normal tissue dose constraints violated for some patients if constraint was barely achieved in PLAN. Conclusion: The hypofractionated adaptive strategy appears to be deliverable with soft tissue alignment for the evaluated margins and planning parameters. Research was supported by NIH P01CA116602.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Zinc isotope constraints on the cycling of carbon in the Bermuda mantle source

Volatile recycling and storage in the mantle transition zone (MTZ) is important for the refertilization of the upper mantle and is associated with the generation of high-µ (HIMU, where µ is 238 U/ 204 Pb) mantle. One way to probe the MTZ and the processes associated with mantle convection is to sample lavas that originate from the shallow mantle and were contaminated by upwelling from the MTZ, such as at the previously proposed shallow plume of Bermuda. Here we present the first δ 66 Zn isotopic compositions of Bermuda silica-undersaturated and silica-saturated lavas to explore the origin of the carbon-rich lithologies and the genesis of the large seamount found in the western North Atlantic Ocean. Contrasting with global δ 66 Zn data sets, our results (δ 66 Zn between 0.24 ± 0.04 and 0.41 ± 0.04) do not support direct sampling of recycled marine carbonates in the Bermuda HIMU mantle. Instead, we show that δ 66 Zn fractionation toward higher values is associated with magmatic processes and incorporation of carbon sourced from deep fluids associated with the formation of carbonatites. These carbon-rich fluids are likely sourced from the metasomatic reactions between the subducted cold slab of the Iapetus oceanic lithosphere ca. 500 Ma and the thickened continental lithospheric mantle of Pangea. Melting of this metasomatized mantle was triggered by the arrival of the Farallon slab to the eastern North American margin in the late Cenozoic via shallow convection.

Mazza, Sarah E. [Smith College, Northampton, MA (U↗

DOE OSTI2017

Materials Data on NiS2 by Materials Project

NiS2 is pyrite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. In the second Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. In the third Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. In the fourth Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 75–76°. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 75°. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 75–76°. The S–S bond length is 2.08 Å. In the fifth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. In the sixth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. In the seventh S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 76–77°. In the eighth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe2BO4 by Materials Project

Fe2BO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Fe–O bond distances ranging from 2.04–2.31 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 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. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded to four Fe+2.50+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.50+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded to four Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom.

36 MATERIALS SCIENCE↗