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DOE OSTI2020

Materials Data on Eu2GeSe4 by Materials Project

Eu2GeSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to seven Se2- atoms to form distorted EuSe7 pentagonal bipyramids that share corners with eight EuSe7 pentagonal bipyramids, a cornercorner with one GeSe4 tetrahedra, edges with two equivalent EuSe7 pentagonal bipyramids, edges with three GeSe4 tetrahedra, and faces with two equivalent EuSe7 pentagonal bipyramids. There are a spread of Eu–Se bond distances ranging from 3.09–3.30 Å. In the second Eu2+ site, Eu2+ is bonded to seven Se2- atoms to form distorted EuSe7 pentagonal bipyramids that share corners with eight EuSe7 pentagonal bipyramids, corners with three GeSe4 tetrahedra, edges with two equivalent EuSe7 pentagonal bipyramids, edges with two GeSe4 tetrahedra, and faces with two equivalent EuSe7 pentagonal bipyramids. There are a spread of Eu–Se bond distances ranging from 3.10–3.25 Å. In the third Eu2+ site, Eu2+ is bonded to seven Se2- atoms to form distorted EuSe7 pentagonal bipyramids that share corners with eight EuSe7 pentagonal bipyramids, a cornercorner with one GeSe4 tetrahedra, edges with two equivalent EuSe7 pentagonal bipyramids, edges with three GeSe4 tetrahedra, and faces with two equivalent EuSe7 pentagonal bipyramids. There are a spread of Eu–Se bond distances ranging from 3.09–3.24 Å. In the fourth Eu2+ site, Eu2+ is bonded to seven Se2- atoms to form distorted EuSe7 pentagonal bipyramids that share corners with eight EuSe7 pentagonal bipyramids, corners with three GeSe4 tetrahedra, edges with two equivalent EuSe7 pentagonal bipyramids, edges with two GeSe4 tetrahedra, and faces with two equivalent EuSe7 pentagonal bipyramids. There are a spread of Eu–Se bond distances ranging from 3.10–3.25 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four EuSe7 pentagonal bipyramids and edges with five EuSe7 pentagonal bipyramids. There are a spread of Ge–Se bond distances ranging from 2.39–2.41 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four EuSe7 pentagonal bipyramids and edges with five EuSe7 pentagonal bipyramids. There are three shorter (2.40 Å) and one longer (2.41 Å) Ge–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Eu2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing SeEu4Ge square pyramids. In the second Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Eu2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded to four Eu2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing SeEu4Ge square pyramids. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Eu2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded to four Eu2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing SeEu4Ge square pyramids. In the sixth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Eu2+ and one Ge4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Eu2+ and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded to four Eu2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing SeEu4Ge square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSeN by Materials Project

SeCN crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.85 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N2- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.86 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one C4+ and two Se2- atoms. There are one shorter (2.97 Å) and one longer (3.18 Å) N–Se bond lengths. In the second N2- site, N2- is bonded in a single-bond geometry to one C4+ and two Se2- atoms. There are one shorter (2.88 Å) and one longer (3.23 Å) N–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one C4+, two N2-, and one Se2- atom. The Se–Se bond length is 2.41 Å. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one C4+, two N2-, and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(GeSe2)2 by Materials Project

K(GeSe2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 3.38–3.95 Å. In the second 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 3.37–3.98 Å. There are four inequivalent Ge+3.50+ sites. In the first Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.38–2.47 Å. In the second Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.35–2.47 Å. In the third Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.46 Å. In the fourth Ge+3.50+ site, Ge+3.50+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Ge–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Ge+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two Ge+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two Ge+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three K1+ and two Ge+3.50+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Ge+3.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Ge+3.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Ge+3.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Ge+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

Li2SeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.93–2.39 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 1.93–2.41 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.09 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. In the seventh 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 1.93–2.74 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.09 Å) Li–O bond lengths. In the tenth 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 1.99–2.72 Å. In the eleventh 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 1.94–2.59 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. There are six inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the fourth Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the fifth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the sixth Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one O2- atom. The O–O bond length is 1.25 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb2WC8Se2(O2F3)4 by Materials Project

WFeC3Sb2Se2(OF4)3(CO)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twenty formaldehyde molecules and one WFeC3Sb2Se2(OF4)3 sheet oriented in the (0, 0, 1) direction. In the WFeC3Sb2Se2(OF4)3 sheet, W3+ is bonded in a 1-coordinate geometry to two Se2- atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) W–Se bond lengths. Fe3+ is bonded in a distorted square pyramidal geometry to three C4+ and two Se2- atoms. All Fe–C bond lengths are 1.83 Å. There are one shorter (2.38 Å) and one longer (2.40 Å) Fe–Se bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.14 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.14 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb3- site, Sb3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one W3+, one Fe3+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.35 Å. There are one shorter (2.96 Å) and one longer (3.11 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one W3+, one Fe3+, one Se2-, and three F1- atoms. There are a spread of Se–F bond distances ranging from 2.90–3.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3- and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3- and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3- and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3- and one Se2- atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3- and one Se2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

Li2SeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.90–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.85 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two SeO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.65 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one SeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SeO4 tetrahedra and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one SeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.49 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.56 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three SeO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. There are six inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three LiO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ 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 fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the fifth Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. In the sixth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one O2- atom. The O–O bond length is 1.27 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCe2CuSe6 by Materials Project

KCuCe2Se6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.47 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.10 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.15 Å. Cu3+ is bonded in a tetrahedral geometry to four Se2- atoms. All Cu–Se bond lengths are 2.39 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ce4+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ce4+, and two Se2- atoms. There are one shorter (2.57 Å) and one longer (2.81 Å) Se–Se bond lengths. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ce4+, one Cu3+, and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ce(PSe4)2 by Materials Project

Rb3Ce(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first 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 3.47–4.05 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 3.46–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.69 Å. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.25 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Ce3+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+, two equivalent Ce3+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded to four Rb1+ and one P5+ atom to form distorted edge-sharing SeRb4P square pyramids. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ce3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ag2Se7 by Materials Project

La4Ag2Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.04–3.52 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.47 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.04–3.46 Å. In the fourth La3+ site, La3+ is bonded to six Se2- atoms to form distorted LaSe6 pentagonal pyramids that share corners with two equivalent LaSe6 pentagonal pyramids, corners with four AgSe6 pentagonal pyramids, edges with two equivalent AgSe6 pentagonal pyramids, and faces with two equivalent AgSe6 pentagonal pyramids. There are a spread of La–Se bond distances ranging from 2.87–3.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 pentagonal pyramids that share corners with two equivalent LaSe6 pentagonal pyramids, corners with four equivalent AgSe6 pentagonal pyramids, an edgeedge with one AgSe6 pentagonal pyramid, and edges with two equivalent LaSe6 pentagonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.76–3.23 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 pentagonal pyramids that share corners with two equivalent LaSe6 pentagonal pyramids, corners with four equivalent AgSe6 pentagonal pyramids, edges with three AgSe6 pentagonal pyramids, and faces with two equivalent LaSe6 pentagonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.75–3.36 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five La3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five La3+ and one Ag1+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three La3+ and three Ag1+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted octahedral geometry to four La3+ and two Ag1+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three La3+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb9IrSe20 by Materials Project

Nb9IrSe20 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb9IrSe20 sheet oriented in the (0, -1, 1) direction. there are five inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.60–2.62 Å. In the second Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.73 Å. In the third Nb4+ site, Nb4+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.59–2.69 Å. In the fourth Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.73 Å. In the fifth Nb4+ site, Nb4+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.58–2.71 Å. Ir4+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. There are two shorter (2.52 Å) and four longer (2.54 Å) Ir–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Fe3Se4 by Materials Project

Fe3Tl2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. In the third Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.43 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.47 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.41–3.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Ag2Se7 by Materials Project

Pr4Ag2Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.50 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.53 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.01–3.44 Å. In the fourth Pr3+ site, Pr3+ is bonded to six Se2- atoms to form distorted PrSe6 pentagonal pyramids that share corners with two equivalent PrSe6 pentagonal pyramids, corners with four AgSe6 pentagonal pyramids, edges with two equivalent AgSe6 pentagonal pyramids, and faces with two equivalent AgSe6 pentagonal pyramids. There are a spread of Pr–Se bond distances ranging from 2.85–3.21 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 pentagonal pyramids that share corners with two equivalent PrSe6 pentagonal pyramids, corners with four equivalent AgSe6 pentagonal pyramids, an edgeedge with one AgSe6 pentagonal pyramid, and edges with two equivalent PrSe6 pentagonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.70–3.24 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 pentagonal pyramids that share corners with two equivalent PrSe6 pentagonal pyramids, corners with four equivalent AgSe6 pentagonal pyramids, edges with three AgSe6 pentagonal pyramids, and faces with two equivalent PrSe6 pentagonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.75–3.35 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ag1+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Pr3+ and two Ag1+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Pr3+ and three Ag1+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Pr3+ and three Ag1+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Pr3+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ag2Se7 by Materials Project

Sm4Ag2Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with three equivalent SmSe6 octahedra, corners with three equivalent SmSe7 pentagonal bipyramids, a cornercorner with one AgSe6 pentagonal pyramid, edges with two equivalent SmSe7 pentagonal bipyramids, an edgeedge with one AgSe6 pentagonal pyramid, a faceface with one SmSe6 octahedra, and a faceface with one AgSe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 14–32°. There are a spread of Sm–Se bond distances ranging from 2.93–3.26 Å. In the second Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share a cornercorner with one SmSe6 octahedra, corners with three equivalent SmSe7 pentagonal bipyramids, a cornercorner with one AgSe6 pentagonal pyramid, an edgeedge with one SmSe6 octahedra, edges with two equivalent SmSe7 pentagonal bipyramids, and faces with two equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sm–Se bond distances ranging from 2.90–3.14 Å. In the third 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 2.99–3.38 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form distorted SmSe6 octahedra that share corners with two equivalent SmSe6 octahedra, corners with four SmSe7 pentagonal bipyramids, corners with two equivalent AgSe6 pentagonal pyramids, an edgeedge with one SmSe7 pentagonal bipyramid, a faceface with one SmSe7 pentagonal bipyramid, and faces with two equivalent AgSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sm–Se bond distances ranging from 2.84–3.07 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.73–3.46 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 pentagonal pyramids that share corners with two equivalent SmSe6 octahedra, corners with two SmSe7 pentagonal bipyramids, an edgeedge with one SmSe7 pentagonal bipyramid, edges with two equivalent AgSe6 pentagonal pyramids, faces with two equivalent SmSe6 octahedra, and a faceface with one SmSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–73°. There are a spread of Ag–Se bond distances ranging from 2.75–3.33 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded to three Sm3+ and two Ag1+ atoms to form a mixture of distorted face and edge-sharing SeSm3Ag2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Sm3+ and one Ag1+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Sm3+ and three Ag1+ atoms. In the sixth Se2- site, Se2- is bonded to four Sm3+ and two Ag1+ atoms to form a mixture of distorted face and edge-sharing SeSm4Ag2 octahedra. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three Sm3+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2RuSe4 by Materials Project

Mo2RuSe4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. In the second Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.69 Å. In the third Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MoSe5 square pyramids, and edges with three RuSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.65 Å. In the fourth Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MoSe5 square pyramids, and edges with three RuSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.66 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, and edges with five MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.49–2.67 Å. In the second Ru2+ site, Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, and edges with five MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.50–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mo3+ and one Ru2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo3+ and one Ru2+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo3+ and one Ru2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Ag2Se7 by Materials Project

Nd4Ag2Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.55 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.94–3.56 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.98–3.45 Å. In the fourth Nd3+ site, Nd3+ is bonded to six Se2- atoms to form distorted NdSe6 pentagonal pyramids that share corners with two equivalent NdSe6 pentagonal pyramids, corners with four AgSe6 pentagonal pyramids, edges with two equivalent AgSe6 pentagonal pyramids, and faces with two equivalent AgSe6 pentagonal pyramids. There are a spread of Nd–Se bond distances ranging from 2.84–3.16 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 pentagonal pyramids that share corners with two equivalent NdSe6 pentagonal pyramids, corners with four equivalent AgSe6 pentagonal pyramids, an edgeedge with one AgSe6 pentagonal pyramid, and edges with two equivalent NdSe6 pentagonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.72–3.23 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form distorted AgSe6 pentagonal pyramids that share corners with two equivalent NdSe6 pentagonal pyramids, corners with four equivalent AgSe6 pentagonal pyramids, edges with three AgSe6 pentagonal pyramids, and faces with two equivalent NdSe6 pentagonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.76–3.33 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to six Nd3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Nd3+ and two Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ag1+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Nd3+ and three Ag1+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Nd3+ and three Ag1+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Nd3+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn9Se10 by Materials Project

LiMn9Se10 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six MnSe6 octahedra and edges with twelve MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Li–Se bond lengths are 2.72 Å. There are five inequivalent Mn+2.11+ sites. In the first Mn+2.11+ site, Mn+2.11+ is bonded to six Se2- atoms to form MnSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with five MnSe6 octahedra, an edgeedge with one LiSe6 octahedra, and edges with eleven MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–Se bond distances ranging from 2.66–2.71 Å. In the second Mn+2.11+ site, Mn+2.11+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four MnSe6 octahedra, an edgeedge with one LiSe6 octahedra, and edges with eleven MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–Se bond distances ranging from 2.66–2.71 Å. In the third Mn+2.11+ site, Mn+2.11+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with six MnSe6 octahedra, edges with two equivalent LiSe6 octahedra, and edges with ten MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–Se bond distances ranging from 2.68–2.70 Å. In the fourth Mn+2.11+ site, Mn+2.11+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with six MnSe6 octahedra, edges with two equivalent LiSe6 octahedra, and edges with ten MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.69 Å) and two longer (2.70 Å) Mn–Se bond lengths. In the fifth Mn+2.11+ site, Mn+2.11+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with six MnSe6 octahedra, an edgeedge with one LiSe6 octahedra, and edges with eleven MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–Se bond distances ranging from 2.68–2.70 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Li1+ and five Mn+2.11+ atoms to form SeLiMn5 octahedra that share corners with six SeMn6 octahedra and edges with twelve SeLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to six Mn+2.11+ atoms to form SeMn6 octahedra that share corners with six SeMn6 octahedra and edges with twelve SeLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to one Li1+ and five Mn+2.11+ atoms to form SeLiMn5 octahedra that share corners with six SeMn6 octahedra and edges with twelve SeLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Se2- site, Se2- is bonded to one Li1+ and five Mn+2.11+ atoms to form a mixture of corner and edge-sharing SeLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth Se2- site, Se2- is bonded to six Mn+2.11+ atoms to form SeMn6 octahedra that share corners with six SeMn6 octahedra and edges with twelve SeLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4(Ga2Se5)3 by Materials Project

Cr4(Ga2Se5)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four GaSe4 tetrahedra and edges with six equivalent CrSe6 octahedra. There are five shorter (2.57 Å) and one longer (2.58 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four GaSe4 tetrahedra and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.62 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four GaSe4 tetrahedra and edges with four GaSe4 tetrahedra. There are a spread of Cr–Se bond distances ranging from 2.60–2.66 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three CrSe6 octahedra and corners with five GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ga–Se bond distances ranging from 2.34–2.47 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four CrSe6 octahedra, corners with three equivalent GaSe4 tetrahedra, and an edgeedge with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–61°. There are a spread of Ga–Se bond distances ranging from 2.39–2.49 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one CrSe6 octahedra, corners with five GaSe4 tetrahedra, and an edgeedge with one CrSe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ga–Se bond distances ranging from 2.39–2.49 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Cr3+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga tetrahedra. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr3+ atoms. In the sixth Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Cr3+ and two equivalent Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Ga3+ atoms. In the ninth Se2- site, Se2- is bonded to three Cr3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Ga tetrahedra. In the tenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2GeSe3 by Materials Project

Cu2GeSe3 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.43 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.43 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.44 Å) Cu–Se bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.42–2.54 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.42–2.54 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing SeCu2Ge2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing SeCu2Ge2 tetrahedra. In the fifth Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the sixth Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra.

36 MATERIALS SCIENCE↗