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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Systematic characterization of selenium speciation in coal fly ash

Millions of tons of coal fly ashes (CFAs) are produced annually during coal combustion in the U.S., which are commonly beneficially used in the concrete industry or disposed of in ash ponds. CFAs contain trace amounts of a range of toxic heavy metals including selenium (Se). Because the toxicity of Se is dependent on its speciation, investigating Se speciation in CFAs as affected by coal source and combustion conditions can help understand the related environmental and human health impacts during disposal or beneficial reuse. In this study, a set of representative CFA samples were characterized for Se speciation using synchrotron X-ray absorption spectroscopy (XAS) and micro-X-ray fluorescence spectromicroscopy (μ-XRF/XAS). Se-containing particles were highly heterogeneous, and individual particles might contain multiple oxidation states including Se(0), Se(IV), and Se(VI). Principal component analysis was performed for sample characteristics including Al 2 O 3 , SiO 2 , CaO, FeO, loss on ignition, average particle size, Se concentration, and Se oxidation state. Selective catalytic reduction (SCR), which is used to limit nitrogen oxide (NO x ) emissions during coal combustion, was found to be associated with the presence of reduced Se oxidation states, with up to 90% Se(0) observed in samples with SCR. Alongside SCR, FeO content may also influence Se speciation.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

The relationship between urinary selenium levels and risk of gestational diabetes mellitus: A nested case–control study

Background Selenium (Se) is an essential trace element for the human body. Serum Se and urinary Se are also biomarkers to assess Se exposure status. However, studies focusing on the association between urinary Se and the risk of gestational diabetes mellitus (GDM) are rare. Objective To investigate the association between urinary Se and the risk of GDM. Methods A nested case–control study based on a prospective birth cohort in Wuhan, China, which focuses on the effects of prenatal environmental factors exposure on pregnant women and children’s health was conducted. Two hundred and twenty-six cases and 452 controls were included. Maternal urine samples were collected before GDM diagnosis, and the urinary Se levels were determined. We assessed the association of urinary Se with GDM by conditional logistic regression with maternal urinary Se level as a categorical variable, and estimated the association between Se and glucose levels by multiple linear regression. The potential modifier roles of maternal age and fetal sex have also been assessed. Results Lower urinary level of Se was significantly associated with a higher risk of GDM (OR = 2.35 for the tertile 1, 95% CI:1.36-4.06; adjusted OR = 1.79 for the tertile 2, 95%CI:1.09-2.95; p for trend = 0.01). Fetal sex had an interaction with Se in the association with GDM. The association was more pronounced among pregnant women with female fetuses than with male fetuses. Discussion Our study suggested a significant negative association between urinary Se and the risk of GDM, and this association may vary depending on the fetal sex.

Liu, Yuanxia↗
DOE OSTI2020

Materials Data on LiMgAl3(SeO4)6 by Materials Project

LiMgAl3(SeO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.14 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. There are twelve inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Se–O bond distances ranging from 1.65–1.67 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Se–O bond distances ranging from 1.64–1.68 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Se–O bond distances ranging from 1.64–1.69 Å. In the fifth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the sixth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of Se–O bond distances ranging from 1.65–1.68 Å. In the seventh Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. In the eighth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the ninth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the tenth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Se–O bond distances ranging from 1.64–1.69 Å. In the eleventh Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Se–O bond distances ranging from 1.65–1.68 Å. In the twelfth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one Se6+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one Se6+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Se6+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Hg(BSe)9 by Materials Project

Rb2Hg(BSe)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–4.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.68–3.94 Å. Hg1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.61–3.34 Å. There are nine inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.01 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.01 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the sixth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the seventh B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.99 Å. In the eighth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.98 Å. In the ninth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.98 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two B+1.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Rb1+ and two B+1.67+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two B+1.67+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two B+1.67+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Rb1+, one Hg1+, and two B+1.67+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Rb1+ and two B+1.67+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Hg1+, and one B+1.67+ atom. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg1+, and one B+1.67+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Hg1+, and one B+1.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Th(PSe3)3 by Materials Project

K2Th(PSe3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–4.00 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.56–3.89 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.93 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–4.02 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.28 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.03–3.22 Å. There are six inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.27 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.28 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.23 Å. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the fifth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. In the sixth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.29 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Th4+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two Th4+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one P4+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one K1+, one Th4+, and one P4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Se3(O5F3)2 by Materials Project

Pr4Se3(O5F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.83 Å. There are a spread of Pr–F bond distances ranging from 2.39–2.64 Å. In the second Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.76 Å. There are two shorter (2.44 Å) and one longer (2.51 Å) Pr–F bond lengths. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr4+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pr4+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr4+ and one Se+3.33+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Pr4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Pr4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6Se5 by Materials Project

Ni6Se5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are twelve inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with four NiSe4 tetrahedra, corners with ten NiSe5 trigonal bipyramids, edges with four NiSe5 trigonal bipyramids, and a faceface with one NiSe5 trigonal bipyramid. There are a spread of Ni–Se bond distances ranging from 2.39–2.49 Å. In the second Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with four NiSe4 tetrahedra, corners with ten NiSe5 trigonal bipyramids, and edges with five NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.34–2.57 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with four NiSe4 tetrahedra, corners with eight NiSe5 trigonal bipyramids, and edges with six NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.34–2.50 Å. In the fourth Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with two equivalent NiSe4 tetrahedra, corners with six NiSe5 trigonal bipyramids, edges with two NiSe4 tetrahedra, edges with four NiSe5 trigonal bipyramids, and a faceface with one NiSe5 trigonal bipyramid. There are a spread of Ni–Se bond distances ranging from 2.37–2.68 Å. In the fifth Ni+1.67+ site, Ni+1.67+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ni–Se bond distances ranging from 2.38–2.80 Å. In the sixth Ni+1.67+ site, Ni+1.67+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with two NiSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, corners with six NiSe5 trigonal bipyramids, an edgeedge with one NiSe4 tetrahedra, and edges with two NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.31–2.37 Å. In the seventh Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form NiSe5 square pyramids that share corners with two equivalent NiSe5 square pyramids, corners with three NiSe4 tetrahedra, corners with four equivalent NiSe5 trigonal bipyramids, edges with three equivalent NiSe5 square pyramids, and edges with two NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.32–2.49 Å. In the eighth Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form NiSe5 trigonal bipyramids that share corners with eight NiSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, corners with two equivalent NiSe5 trigonal bipyramids, edges with two NiSe5 square pyramids, and edges with two equivalent NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.40–2.53 Å. In the ninth Ni+1.67+ site, Ni+1.67+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with three NiSe5 square pyramids, corners with nine NiSe5 trigonal bipyramids, and edges with two NiSe4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.35 Å) Ni–Se bond lengths. In the tenth Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form NiSe5 trigonal bipyramids that share corners with seven NiSe4 tetrahedra, corners with four NiSe5 trigonal bipyramids, edges with two NiSe5 square pyramids, an edgeedge with one NiSe4 tetrahedra, and an edgeedge with one NiSe5 trigonal bipyramid. There are a spread of Ni–Se bond distances ranging from 2.38–2.46 Å. In the eleventh Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 square pyramids that share corners with two equivalent NiSe5 square pyramids, corners with four NiSe4 tetrahedra, corners with four equivalent NiSe5 trigonal bipyramids, edges with three equivalent NiSe5 square pyramids, and edges with two NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.32–2.63 Å. In the twelfth Ni+1.67+ site, Ni+1.67+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with two NiSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, corners with eight NiSe5 trigonal bipyramids, an edgeedge with one NiSe4 tetrahedra, and an edgeedge with one NiSe5 trigonal bipyramid. There are a spread of Ni–Se bond distances ranging from 2.28–2.35 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+1.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Ni+1.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Ni+1.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+1.67+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Ni+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ge2Se5 by Materials Project

Na4Ge2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Na–Se bond distances ranging from 2.99–3.45 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Na–Se bond distances ranging from 3.04–3.52 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Na–Se bond distances ranging from 2.95–3.29 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Na–Se bond distances ranging from 3.07–3.28 Å. In the fifth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Na–Se bond distances ranging from 3.03–3.17 Å. In the sixth Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Na–Se bond distances ranging from 3.01–3.38 Å. In the seventh Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Na–Se bond distances ranging from 3.01–3.23 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.01–3.66 Å. There are four inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Ge–Se bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.36 Å) and one longer (2.49 Å) Ge–Se bond lengths. In the third Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.48 Å. In the fourth Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.34–2.48 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–83°. In the second Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–89°. In the third Se2- site, Se2- is bonded to four Na1+ and two Ge3+ atoms to form a mixture of distorted edge and corner-sharing SeNa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–92°. In the fourth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–90°. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Na1+ and two Ge3+ atoms. In the sixth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–85°. In the seventh Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 9–92°. In the eighth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–85°. In the ninth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–77°. In the tenth Se2- site, Se2- is bonded to five Na1+ and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–88°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2U(PSe3)3 by Materials Project

K2U(PSe3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.98 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.89 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.53–3.84 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–4.00 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.96–3.21 Å. In the second U3+ site, U3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.94–3.30 Å. There are six inequivalent P+4.33+ sites. In the first P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.24 Å. In the second P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.27 Å. In the third P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.23 Å. In the fourth P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.28 Å. In the fifth P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.26 Å. In the sixth P+4.33+ site, P+4.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.29 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.33+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two U3+, and one P+4.33+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P+4.33+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two U3+, and one P+4.33+ atom. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one K1+, one U3+, and one P+4.33+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one U3+, and one P+4.33+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, two U3+, and one P+4.33+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two U3+ and one P+4.33+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P+4.33+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P+4.33+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the fourteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the fifteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the sixteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one U3+, and one P+4.33+ atom. In the seventeenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one U3+, and one P+4.33+ atom. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one U3+, and one P+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(SeO3)3 by Materials Project

Ce2(SeO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.82 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ce4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11(Sm2Se11)2 by Materials Project

Yb11(Sm2Se11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.78–3.57 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.89–3.16 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.84–3.46 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Yb–Se bond distances ranging from 2.83–3.15 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share a cornercorner with one SeYb3Sm2Se octahedra, corners with three equivalent YbSe6 octahedra, and edges with two equivalent YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 28–71°. There are a spread of Yb–Se bond distances ranging from 2.74–3.36 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with four equivalent SeYb3Sm2Se octahedra and edges with two equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.80 Å) and four longer (3.06 Å) Yb–Se bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.22 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form distorted SeYb4 tetrahedra that share a cornercorner with one SeYb3Sm2Se octahedra, corners with seven SeYb4 tetrahedra, and edges with two equivalent SeYb4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form SeYb4 tetrahedra that share corners with four SeYb3Sm2Se octahedra, corners with seven SeYb4 tetrahedra, and edges with two equivalent SeYb3Sm2Se octahedra. The corner-sharing octahedra tilt angles range from 83–84°. In the third Se2- site, Se2- is bonded to three Yb+2.91+, two equivalent Sm3+, and one Se2- atom to form distorted SeYb3Sm2Se octahedra that share a cornercorner with one YbSe6 octahedra, corners with four SeYb3Sm2Se octahedra, corners with five SeYb4 tetrahedra, edges with four SeYb3Sm2Se octahedra, and edges with two equivalent SeYb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–80°. The Se–Se bond length is 2.45 Å. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+ and three Sm3+ atoms. In the fifth Se2- site, Se2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SeYb3Sm tetrahedra that share corners with two equivalent SeYb3Sm2Se octahedra, corners with seven SeYb4 tetrahedra, and edges with two equivalent SeYb3Sm2Se octahedra. The corner-sharing octahedral tilt angles are 55°. In the sixth Se2- site, Se2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SeYb3Sm tetrahedra that share corners with three SeYb3Sm2Se octahedra, corners with six SeYb4 tetrahedra, and an edgeedge with one SeYb3Sm2Se octahedra. The corner-sharing octahedra tilt angles range from 22–32°. In the seventh Se2- site, Se2- is bonded to three Yb+2.91+, two equivalent Sm3+, and one Se2- atom to form distorted SeYb3Sm2Se octahedra that share corners with two equivalent YbSe6 octahedra, corners with two equivalent SeYb3Sm2Se octahedra, corners with five SeYb4 tetrahedra, edges with three SeYb3Sm2Se octahedra, and edges with three SeYb3Sm tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+, two equivalent Sm3+, and one Se2- atom. The Se–Se bond length is 2.47 Å. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+ and three Sm3+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Yb+2.91+, two equivalent Sm3+, and one Se2- atom. In the eleventh Se2- site, Se2- is bonded to four Yb+2.91+ atoms to form a mixture of distorted corner and edge-sharing SeYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo2Cu3Se5 by Materials Project

CsHo2Cu3Se5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.50–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–3.67 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.94 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.83–2.94 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.94 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.93 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.48–2.54 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four HoSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.37–2.80 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four HoSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.37–2.80 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Cu–Se bond distances ranging from 2.48–2.55 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.53 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.54 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Ho3+, and two equivalent Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the fifth Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Ho3+, and two equivalent Cu1+ atoms. In the tenth Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Se3 by Materials Project

Sc2Se3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sc2Se3 sheet oriented in the (1, -1, 1) direction. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to one Sc3+ and four Se2- atoms. The Sc–Sc bond length is 2.24 Å. There are a spread of Sc–Se bond distances ranging from 2.26–2.50 Å. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to one Sc3+ and four Se2- atoms. The Sc–Sc bond length is 2.24 Å. There are a spread of Sc–Se bond distances ranging from 2.23–2.50 Å. In the third Sc3+ site, Sc3+ is bonded in a 2-coordinate geometry to one Sc3+ and four Se2- atoms. There are a spread of Sc–Se bond distances ranging from 2.20–2.56 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 2-coordinate geometry to one Sc3+ and four Se2- atoms. There are a spread of Sc–Se bond distances ranging from 2.21–2.58 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Sc3+ and one Se2- atom. The Se–Se bond length is 2.21 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Sc3+ and one Se2- atom. The Se–Se bond length is 2.20 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sc3+ and two Se2- atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sc3+ and two Se2- atoms. There are one shorter (2.21 Å) and one longer (2.29 Å) Se–Se bond lengths. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sc3+ and two Se2- atoms. The Se–Se bond length is 2.29 Å. In the sixth Se2- site, Se2- is bonded in a distorted linear geometry to two Sc3+ and two Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V23Se40 by Materials Project

V23Se40 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent V+3.48+ sites. In the first V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.40–2.72 Å. In the second V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–Se bond distances ranging from 2.51–2.60 Å. In the third V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–Se bond distances ranging from 2.46–2.66 Å. In the fourth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–Se bond distances ranging from 2.47–2.62 Å. In the fifth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are one shorter (2.56 Å) and five longer (2.58 Å) V–Se bond lengths. In the sixth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are five shorter (2.53 Å) and one longer (2.59 Å) V–Se bond lengths. In the seventh V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.41–2.71 Å. In the eighth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form edge-sharing VSe6 octahedra. All V–Se bond lengths are 2.54 Å. In the ninth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–Se bond distances ranging from 2.46–2.62 Å. In the tenth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–Se bond distances ranging from 2.50–2.57 Å. In the eleventh V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.39–2.71 Å. In the twelfth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.54 Å) and four longer (2.58 Å) V–Se bond lengths. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three V+3.48+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four V+3.48+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+3.48+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.48+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+3.48+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.48+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.48+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the eighteenth Se2- site, Se2- is bonded to four V+3.48+ atoms to form distorted corner-sharing SeV4 trigonal pyramids. In the nineteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.48+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+3.48+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2SeNO4 by Materials Project

H6Se3(NO5)2NO2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two nitrous acid molecules and two H6Se3(NO5)2 clusters. In each H6Se3(NO5)2 cluster, N is bonded in a distorted trigonal planar geometry to two H and one O atom. There is one shorter (1.04 Å) and one longer (1.73 Å) N–H bond length. The N–O bond length is 1.33 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one N and one O atom. The H–O bond length is 1.02 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one N atom. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.63 Å) and two longer (1.78 Å) Se–O bond length. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.62–1.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a water-like geometry to one H and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a water-like geometry to one H and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one N and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2SeO4 by Materials Project

NaH2SeO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent SeO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.51 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.67 Å) and two longer (1.81 Å) Se–O bond length. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one H, and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Se atom. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSeO3 by Materials Project

LuSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to seven O atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.12–2.45 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Lu–O bond distances ranging from 2.07–2.38 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Lu and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Lu and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Lu and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Lu atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Lu and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSeO3 by Materials Project

TmSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to seven O atoms to form distorted edge-sharing TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.14–2.46 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Tm–O bond distances ranging from 2.09–2.41 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Tm and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Tm and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Tm atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom.

36 MATERIALS SCIENCE↗