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DOE OSTI2020

Materials Data on Pr10Se19 by Materials Project

Pr10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Pr–Se bond distances ranging from 3.06–3.17 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Pr–Se bond distances ranging from 3.02–3.19 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Pr–Se bond distances ranging from 3.06–3.27 Å. There are six inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the second Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Se+1.58- atoms. There are one shorter (2.58 Å) and one longer (2.88 Å) Se–Se bond lengths. In the third Se+1.58- site, Se+1.58- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Se+1.58- atoms. In the fourth Se+1.58- site, Se+1.58- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the fifth Se+1.58- site, Se+1.58- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SePr5 trigonal bipyramids. In the sixth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAgSe4 by Materials Project

CsAgSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.27 Å. Ag1+ is bonded to five Se+0.50- atoms to form distorted corner-sharing AgSe5 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.65–3.38 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to three equivalent Cs1+, two equivalent Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Ag1+, and two Se+0.50- atoms. The Se–Se bond length is 2.42 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Ag1+, and two Se+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAgSe4 by Materials Project

RbAgSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.09 Å. Ag1+ is bonded to five Se+0.50- atoms to form distorted corner-sharing AgSe5 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.65–3.35 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to three equivalent Rb1+, two equivalent Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Ag1+, and two Se+0.50- atoms. The Se–Se bond length is 2.42 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Ag1+, and two Se+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm10Se19 by Materials Project

Sm10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Sm–Se bond distances ranging from 2.98–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Sm–Se bond distances ranging from 3.00–3.19 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Sm–Se bond distances ranging from 3.01–3.11 Å. There are six inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm5 trigonal bipyramids. In the second Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Sm3+ and two equivalent Se+1.58- atoms. There are one shorter (2.58 Å) and one longer (2.85 Å) Se–Se bond lengths. In the third Se+1.58- site, Se+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm5 trigonal bipyramids. In the fourth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four equivalent Sm3+ atoms. In the fifth Se+1.58- site, Se+1.58- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Se+1.58- atoms. In the sixth Se+1.58- site, Se+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rh3Se8 by Materials Project

Rh3Se8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rh+3.33+ sites. In the first Rh+3.33+ site, Rh+3.33+ is bonded to six Se+1.25- atoms to form RhSe6 octahedra that share corners with eight RhSe6 octahedra and corners with two equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.49–2.57 Å. In the second Rh+3.33+ site, Rh+3.33+ is bonded to six Se+1.25- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. There are four inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded to three Rh+3.33+ and one Se+1.25- atom to form distorted SeRh3Se tetrahedra that share corners with two equivalent RhSe6 octahedra and corners with three equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 79–80°. The Se–Se bond length is 2.46 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Rh+3.33+ and one Se+1.25- atom. In the third Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.44 Å. In the fourth Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PSe5 by Materials Project

Cs2PSe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to eight Se+1.40- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with two equivalent CsSe8 hexagonal bipyramids, corners with two equivalent PSe4 tetrahedra, edges with two equivalent CsSe8 hexagonal bipyramids, edges with two equivalent PSe4 tetrahedra, and a faceface with one CsSe8 hexagonal bipyramid. There are a spread of Cs–Se bond distances ranging from 3.76–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.18 Å. P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share corners with two equivalent CsSe8 hexagonal bipyramids and edges with two equivalent CsSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.18–2.35 Å. There are five inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the second Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one P5+, and one Se+1.40- atom. The Se–Se bond length is 2.35 Å. In the third Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and two Se+1.40- atoms. The Se–Se bond length is 2.48 Å. In the fifth Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4Se4O9 by Materials Project

(HgSeO3)3HgSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.85 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Se+2.50+ and four O2- atoms. The Hg–Se bond length is 2.52 Å. There are a spread of Hg–O bond distances ranging from 2.15–2.91 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–2.58 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.81 Å. There are four inequivalent Se+2.50+ sites. In the first Se+2.50+ site, Se+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. In the second Se+2.50+ site, Se+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. In the third Se+2.50+ site, Se+2.50+ is bonded in a 2-coordinate geometry to one Hg2+ atom. In the fourth Se+2.50+ site, Se+2.50+ 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Se+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Se+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se+2.50+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+ and one Se+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Se+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Se19 by Materials Project

La10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.20 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.24 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of La–Se bond distances ranging from 3.08–3.32 Å. There are six inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 trigonal bipyramids. In the second Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Se+1.58- atoms. There are one shorter (2.57 Å) and one longer (2.90 Å) Se–Se bond lengths. In the third Se+1.58- site, Se+1.58- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Se+1.58- atoms. In the fourth Se+1.58- site, Se+1.58- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 trigonal bipyramids. In the fifth Se+1.58- site, Se+1.58- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 trigonal bipyramids. In the sixth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Se4N by Materials Project

(KSe2)4N2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules and one KSe2 framework. In the KSe2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.88 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.88 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four K1+ and one Se+1.75- atom. The Se–Se bond length is 2.37 Å. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three K1+ and two Se+1.75- atoms. The Se–Se bond length is 2.38 Å. In the third Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four K1+ and one Se+1.75- atom. The Se–Se bond length is 2.36 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 3-coordinate geometry to two equivalent K1+ and two Se+1.75- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Se4O by Materials Project

K2Se4O crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two K2Se4O sheets oriented in the (0, 0, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted single-bond geometry to two equivalent Se and one O2- atom. There are one shorter (3.29 Å) and one longer (3.34 Å) K–Se bond lengths. The K–O bond length is 2.73 Å. In the second K1+ site, K1+ is bonded in a distorted single-bond geometry to two equivalent Se and one O2- atom. There are one shorter (3.30 Å) and one longer (3.31 Å) K–Se bond lengths. The K–O bond length is 2.60 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to two Se atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.39 Å. In the third Se site, Se is bonded in a 5-coordinate geometry to four K1+ and one Se atom. In the fourth Se site, Se is bonded in a single-bond geometry to one Se and one O2- atom. The Se–O bond length is 1.75 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Bi2Se6O19 by Materials Project

Sr3Bi2Se6O19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.84 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.87 Å. There are four inequivalent Se+4.33+ sites. In the first Se+4.33+ site, Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. In the second Se+4.33+ site, Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76 Å) Se–O bond length. In the third Se+4.33+ site, Se+4.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. In the fourth Se+4.33+ site, Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Se+4.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Se+4.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Bi3+, and one Se+4.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se+4.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Bi3+, and one Se+4.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Se+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2(PSe2)3 by Materials Project

Cs2(PSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.83- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.83- atoms. There are a spread of Cs–Se bond distances ranging from 3.74–4.28 Å. There are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a water-like geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) P–Se bond lengths. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. In the third P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.36 Å) P–Se bond lengths. There are six inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to three Cs1+ and one P3+ atom. In the second Se+1.83- site, Se+1.83- is bonded in an L-shaped geometry to two equivalent Cs1+ and two P3+ atoms. In the third Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Cs1+ and one P3+ atom. In the fourth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Cs1+ and one P3+ atom. In the fifth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Cs1+ and one P3+ atom. In the sixth Se+1.83- site, Se+1.83- is bonded in a distorted water-like geometry to two Cs1+ and two P3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6BSe5O21 by Materials Project

(Na6B(SeO4)5)2O2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of four water molecules and one Na6B(SeO4)5 framework. In the Na6B(SeO4)5 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.78 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with six SeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.36–2.79 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with six SeO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent B sites. In the first B site, B is bonded to four equivalent O atoms to form BO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. All B–O bond lengths are 1.48 Å. In the second B site, B is bonded to four equivalent O atoms to form BO4 tetrahedra that share corners with four equivalent SeO4 tetrahedra. All B–O bond lengths are 1.48 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Se–O bond distances ranging from 1.64–1.78 Å. In the second Se site, Se is bonded to four equivalent O atoms to form SeO4 tetrahedra that share corners with four equivalent NaO6 pentagonal pyramids. All Se–O bond lengths are 1.68 Å. In the third Se site, Se is bonded to four equivalent O atoms to form SeO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with four equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. All Se–O bond lengths are 1.67 Å. In the fourth Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–69°. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one Se atom. In the fourth O site, O is bonded to three Na and one Se atom to form distorted edge-sharing ONa3Se tetrahedra. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one B, and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one Se atom.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Organizational Considerations for Implementing Systems Engineering and Integration in the Ares Projects Office

Systems Engineering and Integration (SE&I) is a critical discipline in developing new space systems. In 2005, NASA performed an internal study of 24 agency and Department of Defense (DoD) programs to evaluate methods of integrating SE&I practices and determine their effectiveness. The goal of the study was to determine the best SE&I implementation strategy for the Ares Projects Office. The study identified six SE&I organizational structures: 1. Lead systems integrator (LSI) with SE&I responsibility and government technical insight. 2a. Integration contractor with government SE&I responsibility (government insight). 2b. Integration contractor with government SE&I responsibility (government oversight). 3a. Prime contractor with SE&I responsibility (government insight). 3b. Prime contractor with SE&I responsibility (government oversight). 3c. Prime contractor with SE&I responsibility (government/industry partnership). 4a.Prime contractor with government SE&I responsibility (government insight). 4b. Prime contractor with government SE&I responsibility (government oversight). 4d.Prime contractors with total system performance responsibility (TSPR). 5. Prime contractor with government SE&I responsibility and integration products through a Federally Funded Research and Development Center (FFRDC). 6. Government/FFRDC in-house development with SE&I responsibility and function. The organizational structure used most often was number 4, using a prime contractor with government SE&I responsibility and government technical insight. However, data analyses did not establish a positive relationship between program development costs and specific SE&I organizational types, nor did it positively determine the relationship between successful programs or projects and their SE&I structure. The SE&I study reached the following conclusions: (1) Large, long-duration, technically complex programs or projects reach their technical goals, but rarely meet schedule or cost goals. NASA's recent successes have been smaller, short-duration development projects using heritage hardware/software, focused technology development, technical oversight and stable external factors. (2) Programs and projects have failed or been terminated due to lack of technical insight, relaxing of SE&I processes, and unstable external factors. (3) The study did not find a single, clear optimum SE&I organization type to fit all projects. However, while any organizational structure can be made to work, the fewer complexities in the program, the better the likelihood of success. (4) The most common successful SE&I organization structure type in the study was type 4b, where the government maintained integration responsibility, with the prime contractor providing SE&I products and the government providing technical oversight. This study was instrumental in helping the APO select organization structure 4, following the same SE&I and oversight process used during humanlund7s last voyages to the Moon.

Thomas, LeAnn↗
DOE OSTI2020

Materials Data on KPSe3 by Materials Project

KPSe3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.68 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 3.39–3.95 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 3.38–4.00 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.64 Å. In the fifth 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 3.41–4.00 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–3.68 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–3.70 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.62 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.38 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.37 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.39 Å) P–Se bond lengths. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.37 Å. In the seventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. In the eighth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.37 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Se2- atom. The Se–Se bond length is 2.38 Å. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one P5+, and one Se2- atom. The Se–Se bond length is 2.38 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Se2- atom. The Se–Se bond length is 2.38 Å. In the ninth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Se2- atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one P5+, and one Se2- atom. In the fourteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three K1+ and one P5+ atom. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the twenty-first Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and one Se2- atom. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the twenty-third Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U11Se20 by Materials Project

U11Se20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent U+3.64+ sites. In the first U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.97 Å. In the second U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.21 Å. In the third U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.16 Å. In the fourth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.17 Å. In the fifth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.24 Å. In the sixth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.18 Å. In the seventh U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.20 Å. In the eighth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.19 Å. In the ninth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.16 Å. In the tenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.99 Å. In the eleventh U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.00 Å. In the twelfth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.97 Å. In the thirteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.16 Å. In the fourteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.19 Å. In the fifteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.23 Å. In the sixteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.20 Å. In the seventeenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.17 Å. In the eighteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.19 Å. In the nineteenth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.25 Å. In the twentieth U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.18 Å. In the twenty-first U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.00 Å. In the twenty-second U+3.64+ site, U+3.64+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–2.99 Å. There are forty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share a cornercorner with one SeU5 trigonal bipyramid, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the second Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with three SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. In the third Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with four SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the fifth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with three SeU5 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with two equivalent SeU5 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the tenth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and an edgeedge with one SeU5 trigonal bipyramid. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with two SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the sixteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the seventeenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the nineteenth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the twentieth Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with four SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-first Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with three SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-second Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share a cornercorner with one SeU5 trigonal bipyramid, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-third Se2- site, Se2- is bonded to four U+3.64+ atoms to form SeU4 tetrahedra that share corners with four SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, edges with two equivalent SeU4 tetrahedra, an edgeedge with one SeU5 trigonal bipyramid, and an edgeedge with one SeU4 trigonal pyramid. In the twenty-fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the twenty-seventh Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with two equivalent SeU5 trigonal bipyramids. In the twenty-eighth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and an edgeedge with one SeU5 trigonal bipyramid. In the twenty-ninth Se2- site, Se2- is bonded to five U+3.64+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four SeU4 tetrahedra, corners with four SeU4 trigonal pyramids, an edgeedge with one SeU4 tetrahedra, and edges with three SeU5 trigonal bipyramids. In the thirtieth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the thirty-first Se2- site, Se2- is bonded in a 5-coordinate geometry to five U+3.64+ atoms. In the thirty-second Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the thirty-third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirty-fourth Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with two equivalent SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the thirty-fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirty-sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.64+ atoms. In the thirty-seventh Se2- site, Se2- is bonded to four U+3.64+ atoms to form distorted SeU4 trigonal pyramids that share corners with four SeU4 tetrahedra, corners with four SeU5 trigonal bipyramids, a cornercorner with one SeU4 trigonal pyramid, an edgeedge with one SeU4 tetrahedra, and edges with two SeU4 trigonal pyramids. In the thirty-eighth Se2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2(SeO4)3 by Materials Project

Sb2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.23–2.35 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.21–2.32 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. In the second Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ge(SeO)4 by Materials Project

K4Ge(SeO)4 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 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.58–2.82 Å. In the second K1+ site, K1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (2.60 Å) and one longer (2.66 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one Se and three O2- atoms. The K–Se bond length is 3.24 Å. There are a spread of K–O bond distances ranging from 2.67–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to four Se and two O2- atoms. There are two shorter (3.28 Å) and two longer (3.42 Å) K–Se bond lengths. There are one shorter (2.69 Å) and one longer (3.19 Å) K–O bond lengths. Ge4+ is bonded in a distorted trigonal non-coplanar geometry to three Se atoms. There are one shorter (2.33 Å) and two longer (2.44 Å) Ge–Se bond lengths. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three K1+ and one Ge4+ atom. In the second Se site, Se is bonded in a distorted single-bond geometry to one K1+, one Ge4+, and one O2- atom. The Se–O bond length is 1.79 Å. In the third Se site, Se is bonded in a 1-coordinate geometry to one K1+, one Ge4+, and one O2- atom. The Se–O bond length is 1.78 Å. In the fourth Se site, Se is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Se atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Se atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Se atom.

36 MATERIALS SCIENCE↗