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DOE OSTI2020

Materials Data on Ca9La5Br33 by Materials Project

Ca9La5Br33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.02–3.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.02–3.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.91–3.44 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.01–3.53 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.92–3.18 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.14–3.60 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.02–3.62 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Ca–Br bond distances ranging from 2.92–3.22 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ca–Br bond distances ranging from 3.00–3.52 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of La–Br bond distances ranging from 3.00–3.38 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of La–Br bond distances ranging from 2.98–3.36 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.00–3.23 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.02–3.23 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.03–3.17 Å. There are thirty-three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the second Br1- site, Br1- is bonded to two Ca2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing BrCa2La2 tetrahedra. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Ca2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the sixth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrCa3La tetrahedra. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ca2+ and two La3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the tenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one La3+ atom. In the eleventh Br1- site, Br1- is bonded to two Ca2+ and two equivalent La3+ atoms to form distorted BrCa2La2 tetrahedra that share corners with eight BrCa3La tetrahedra and edges with two BrCa2La2 tetrahedra. In the twelfth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the thirteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the fourteenth Br1- site, Br1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing BrCa4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Ca2+ and two La3+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Ca2+ atoms to form distorted BrCa4 tetrahedra that share corners with eight BrCa3La tetrahedra and edges with three BrCa4 tetrahedra. In the seventeenth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with six BrCa2La2 tetrahedra and edges with four BrCa3La tetrahedra. In the eighteenth Br1- site, Br1- is bonded to four Ca2+ atoms to form a mixture of distorted edge and corner-sharing BrCa4 tetrahedra. In the nineteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ca2+ and two La3+ atoms. In the twentieth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with eight BrCa3La tetrahedra and edges with three BrCa4 tetrahedra. In the twenty-first Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with nine BrCa3La tetrahedra and edges with three BrCa4 tetrahedra. In the twenty-second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom. In the twenty-third Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with seven BrCa2La2 tetrahedra and edges with five BrCa3La tetrahedra. In the twenty-fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two La3+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to one Ca2+ and two La3+ atoms. In the twenty-sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ca2+ and two La3+ atoms. In the twenty-seventh Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form distorted BrCa3La tetrahedra that share corners with eight BrCa2La2 tetrahedra and edges with three BrCa3La tetrahedra. In the twenty-eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ca2+ and two La3+ atoms. In the twenty-ninth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrCa3La tetrahedra. In the thirtieth Br1- site, Br1- is bonded to three Ca2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing BrCa3La tetrahedra. In the thirty-first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ca2+ and two equivalent La3+ atoms. In the thirty-second Br1- site, Br1- is bonded to four Ca2+ atoms to form BrCa4 tetrahedra that share corners with nine BrCa2La2 tetrahedra and edges with four BrCa3La tetrahedra. In the thirty-third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ca2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Te4Br3 by Materials Project

Re3Te4Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.72–2.76 Å. The Re–Br bond length is 2.57 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.76 Å. The Re–Br bond length is 2.55 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are two shorter (2.70 Å) and two longer (2.74 Å) Re–Te bond lengths. The Re–Br bond length is 2.54 Å. In the fourth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.75 Å. The Re–Br bond length is 2.58 Å. In the fifth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.74–2.76 Å. The Re–Br bond length is 2.56 Å. In the sixth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. The Re–Br bond length is 2.57 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Re+3.67+ and six Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.72–4.21 Å. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.52 Å) and one longer (3.57 Å) Te–Br bond lengths. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.61 Å) and one longer (3.79 Å) Te–Br bond lengths. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.61 Å) and one longer (3.68 Å) Te–Br bond lengths. In the fifth Te2- site, Te2- is bonded in a 10-coordinate geometry to three Re+3.67+, one Te2-, and six Br1- atoms. The Te–Te bond length is 3.72 Å. There are a spread of Te–Br bond distances ranging from 3.67–3.92 Å. In the sixth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Re+3.67+, one Te2-, and five Br1- atoms. The Te–Te bond length is 3.67 Å. There are a spread of Te–Br bond distances ranging from 3.72–4.09 Å. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Re+3.67+, one Te2-, and one Br1- atom. The Te–Br bond length is 3.88 Å. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+, one Te2-, and two Br1- atoms. There are one shorter (3.60 Å) and one longer (3.68 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and six Te2- atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ and two Te2- atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and six Te2- atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2011

Retrospective Study of Serum Sclerostin Measurements in Bed Rest Subjects

Animal models and human studies suggest that osteocytes regulate the skeleton s response to mechanical unloading at the cellular level in part by an increase in sclerostin, an inhibitor of the anabolic Wnt pathway. However, few studies have reported changes in serum sclerostin in humans exposed to reduced mechanical loading. Thus, we determined changes in serum sclerostin and bone turnover markers in healthy adult men who participated in a controlled bed rest study. Seven healthy adult men (31 +/- 3 yrs old) underwent 90-day six-degree head down tilt bed rest at the University of Texas Medical Branch in Galveston's Institute for Translational Sciences - Clinical Research Center (ITS-CRC). Serum sclerostin, PTH, serum markers of bone turnover (bone specific alkaline phosphatase, RANKL/OPG, and osteocalcin), urinary calcium and phosphorus excretion, and 24 hour pooled urinary markers of bone resorption (NTX, DPD, PYD) were evaluated pre-bed rest (BL), bed rest day 28 (BR-28), bed rest day 60 (BR-60), and bed rest day 90 (BR-90). In addition, bone mineral density (BMD) was assessed by dual-energy X-ray absorptiometry (DXA) at BL, BR-60, and post bed rest day 5 (BR+5). Data are reported as mean +/- standard deviation. We used repeated measures ANOVA to compare baseline values to BR-28, BR-60, and BR-90. RESULTS Consistent with prior reports, BMD declined significantly (1-2% per month) at weight-bearing skeletal sites (spine, hip, femur neck, and calcaneus). Serum sclerostin levels were elevated above BL at BR-28 (+29% +/- 20%, p = 0.003), BR-60 (+42% +/- 31%, p < 0.001), and BR-90 (22% +/- 21%, p = 0.07). Serum PTH levels were reduced at BR-28 (-17% +/- 16%, p = 0.02), BR-60 (-24% +/- 14%, p = 0.03), and returned to baseline at BR-90 (-21% +/- 21%, p = 0.14). Serum bone turnover markers did not change, however urinary bone resorption markers and calcium were significantly elevated following bed rest (p < 0.01). CONCLUSION We observed an increase of serum sclerostin associated with decreased serum PTH and elevated bone resorption markers in otherwise healthy men subjected to long-term immobilization.

Spatz, J. M.↗
DOE OSTI2020

Materials Data on CsEr(TaBr3)6 by Materials Project

CsErTa6Br18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are six shorter (4.09 Å) and six longer (4.17 Å) Cs–Br bond lengths. Er is bonded in an octahedral geometry to six equivalent Br atoms. All Er–Br bond lengths are 2.83 Å. Ta is bonded in a 5-coordinate geometry to five Br atoms. There are a spread of Ta–Br bond distances ranging from 2.61–3.02 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to one Cs, one Er, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LaTa6(Br5O)3 by Materials Project

Cs2LaTa6Br15O3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Cs–Br bond distances ranging from 3.76–3.93 Å. La is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All La–O bond lengths are 2.57 Å. All La–Br bond lengths are 3.31 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.78 Å. O is bonded in a 3-coordinate geometry to one La and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Cs, one La, and one Ta atom. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLu(TaBr3)6 by Materials Project

CsLu(TaBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are six shorter (4.07 Å) and six longer (4.14 Å) Cs–Br bond lengths. Lu is bonded in an octahedral geometry to six equivalent Br atoms. All Lu–Br bond lengths are 2.81 Å. Ta is bonded in a 5-coordinate geometry to five Br atoms. There are a spread of Ta–Br bond distances ranging from 2.61–3.02 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs, one Lu, and one Ta atom. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mg2Br3(ClO4)3 by Materials Project

K2Mg2Br3(O4Cl)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted square co-planar geometry to two equivalent Br and two equivalent Cl atoms. There are one shorter (3.33 Å) and one longer (3.46 Å) K–Br bond lengths. Both K–Cl bond lengths are 3.25 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O, two equivalent Br, and four Cl atoms. Both K–O bond lengths are 2.66 Å. Both K–Br bond lengths are 3.27 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.59 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.13 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.30 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted water-like geometry to one Mg and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one Br atom. The O–Br bond length is 1.80 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two Cl atoms. There is one shorter (1.68 Å) and one longer (2.01 Å) O–Cl bond length. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.86 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent O atoms. In the second Br site, Br is bonded in a 1-coordinate geometry to one K and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two K and one O atom. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPb2Br6O5 by Materials Project

SrPb2O5Br6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.90 Å. Pb4+ is bonded in a single-bond geometry to one O2- and one Br atom. The Pb–O bond length is 2.53 Å. The Pb–Br bond length is 2.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Pb4+, and one Br atom. The O–Br bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted square pyramidal geometry to one Sr2+ and four Br atoms. There are two shorter (2.80 Å) and two longer (2.86 Å) O–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one O2- atom. In the second Br site, Br is bonded in a 1-coordinate geometry to one Pb4+ and one O2- atom. In the third Br site, Br is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir2(Se3Br2)3 by Materials Project

Ir2(Se3Br2)3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ir5+ is bonded in an octahedral geometry to three Se+1.11- and three Br atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Ir–Se bond lengths. There are a spread of Ir–Br bond distances ranging from 2.55–2.57 Å. There are five inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two equivalent Se+1.11- and two equivalent Br atoms. Both Se–Br bond lengths are 3.34 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a distorted rectangular see-saw-like geometry to two Se+1.11- and two Br atoms. There are one shorter (3.17 Å) and one longer (3.51 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one Ir5+ and one Se+1.11- atom. In the second Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. In the third Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Tm3Br12 by Materials Project

Rb5Tm3Br12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Br atoms. All Rb–Br bond lengths are 3.54 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Br atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.69 Å. Tm is bonded to six Br atoms to form edge-sharing TmBr6 octahedra. There are a spread of Tm–Br bond distances ranging from 2.80–2.90 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded to two equivalent Rb and two equivalent Tm atoms to form distorted corner-sharing BrRb2Tm2 trigonal pyramids. In the second Br site, Br is bonded in a 3-coordinate geometry to one Rb and two equivalent Tm atoms. In the third Br site, Br is bonded in a 5-coordinate geometry to four Rb and one Tm atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHgBr3O by Materials Project

KHgOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K is bonded in a 3-coordinate geometry to three equivalent O and five Br atoms. There are one shorter (2.89 Å) and two longer (3.06 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.48–3.53 Å. Hg is bonded to four Br atoms to form corner-sharing HgBr4 tetrahedra. There are a spread of Hg–Br bond distances ranging from 2.59–2.82 Å. O is bonded in a rectangular see-saw-like geometry to three equivalent K and one Br atom. The O–Br bond length is 1.80 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Hg, and one O atom. In the second Br site, Br is bonded in a 4-coordinate geometry to three equivalent K and one Hg atom. In the third Br site, Br is bonded in a water-like geometry to two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CeTa6(Br5O)3 by Materials Project

Cs2CeTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.25 Å. Ce is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All Ce–O bond lengths are 2.56 Å. All Ce–Br bond lengths are 3.31 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. O is bonded in a 3-coordinate geometry to one Ce and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Cs, one Ce, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSn2Br6O5 by Materials Project

SrSn2O5Br6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.95 Å. Sn4+ is bonded in a 4-coordinate geometry to one O2- and three Br atoms. The Sn–O bond length is 1.90 Å. There are a spread of Sn–Br bond distances ranging from 2.51–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one O2-, and one Br atom. The O–O bond length is 1.23 Å. The O–Br bond length is 2.94 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to one Sr2+ and two equivalent Br atoms. Both O–Br bond lengths are 2.16 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sn4+ atom. In the second Br site, Br is bonded in a water-like geometry to one Sn4+ and one O2- atom. In the third Br site, Br is bonded in a bent 120 degrees geometry to one Sn4+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LaTa6(Br5O)3 by Materials Project

Rb2LaTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Rb–Br bond distances ranging from 3.68–3.89 Å. La is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All La–O bond lengths are 2.55 Å. All La–Br bond lengths are 3.34 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. O is bonded in a 3-coordinate geometry to one La and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Rb, one La, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Rb and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CeTa6(Br5O)3 by Materials Project

Rb2CeTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Rb–Br bond distances ranging from 3.66–3.85 Å. Ce is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All Ce–O bond lengths are 2.53 Å. All Ce–Br bond lengths are 3.30 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 2.00 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.77 Å. O is bonded in a 3-coordinate geometry to one Ce and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Rb, one Ce, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Rb and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LaTa6(Br5O)3 by Materials Project

K2LaTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of K–Br bond distances ranging from 3.65–3.85 Å. La is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All La–O bond lengths are 2.54 Å. All La–Br bond lengths are 3.32 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.78 Å. O is bonded in a 3-coordinate geometry to one La and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent K, one La, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one K and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3RuBr3 by Materials Project

Pr3RuBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ru and four Br atoms to form PrRu2Br4 octahedra that share corners with four equivalent PrRu3Br3 octahedra and edges with ten PrRu2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. Both Pr–Ru bond lengths are 2.88 Å. There are a spread of Pr–Br bond distances ranging from 3.08–3.32 Å. In the second Pr site, Pr is bonded to three equivalent Ru and three Br atoms to form a mixture of corner and edge-sharing PrRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.82 Å) and two longer (2.92 Å) Pr–Ru bond lengths. There are one shorter (3.20 Å) and two longer (3.46 Å) Pr–Br bond lengths. In the third Pr site, Pr is bonded to one Ru and five Br atoms to form distorted PrRuBr5 octahedra that share corners with two equivalent PrRu3Br3 octahedra and edges with eight PrRu2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Pr–Ru bond length is 2.61 Å. There are a spread of Pr–Br bond distances ranging from 3.02–3.31 Å. Ru is bonded to six Pr atoms to form RuPr6 octahedra that share corners with four equivalent BrPr5 trigonal bipyramids, edges with four equivalent RuPr6 octahedra, and edges with four equivalent BrPr5 trigonal bipyramids. There are three inequivalent Br sites. In the first Br site, Br is bonded to five Pr atoms to form distorted BrPr5 trigonal bipyramids that share corners with four equivalent RuPr6 octahedra, edges with four equivalent RuPr6 octahedra, and edges with four equivalent BrPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–10°. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLa(TaBr3)6 by Materials Project

CsLa(TaBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are six shorter (4.09 Å) and six longer (4.24 Å) Cs–Br bond lengths. La is bonded in an octahedral geometry to six equivalent Br atoms. All La–Br bond lengths are 3.00 Å. Ta is bonded in a 5-coordinate geometry to five Br atoms. There are a spread of Ta–Br bond distances ranging from 2.61–2.96 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to one Cs, one La, and one Ta atom. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗