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DOE OSTI2020

Materials Data on KSeNO2 by Materials Project

KNSeO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.17 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six SeN2O2 tetrahedra and edges with three equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.97 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six SeN2O2 tetrahedra, an edgeedge with one KO6 octahedra, and edges with three equivalent KO6 pentagonal pyramids. There are a spread of K–O bond distances ranging from 2.71–2.96 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a water-like geometry to two Se2- atoms. Both N–Se bond lengths are 1.81 Å. In the second N5+ site, N5+ is bonded in a water-like geometry to two Se2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) N–Se bond length. In the third N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) N–Se bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two N5+ and two O2- atoms to form SeN2O2 tetrahedra that share a cornercorner with one KO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with two SeN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. In the second Se2- site, Se2- is bonded to two N5+ and two O2- atoms to form SeN2O2 tetrahedra that share corners with three equivalent KO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with two SeN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–75°. There is one shorter (1.65 Å) and one longer (1.67 Å) Se–O bond length. In the third Se2- site, Se2- is bonded to two N5+ and two O2- atoms to form SeN2O2 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with two SeN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three K1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbAs3(Se2F3)2 by Materials Project

SbAs3(Se2F3)2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one SbAs3(Se2F3)2 ribbon oriented in the (0, 1, 0) direction. Sb1- 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 As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) As–Se bond lengths. In the second As5+ site, As5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.35 Å) and one longer (2.53 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two As5+ and one F1- atom. The Se–F bond length is 3.36 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent As5+ and one Se2- atom. The Se–Se bond length is 2.34 Å. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one As5+, one Se2-, and one F1- atom. The Se–F bond length is 2.96 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- and three Se2- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2SeI2F11 by Materials Project

Sb2SeI2F11 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two Sb2SeI2F11 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. In the second Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are five shorter (1.90 Å) and one longer (2.11 Å) Sb–F bond lengths. In the third Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sb–F bond distances ranging from 1.90–2.06 Å. In the fourth Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 4-coordinate geometry to one Se1-, two I2+, and two F1- atoms. The Se–Se bond length is 2.96 Å. There are one shorter (2.47 Å) and one longer (2.49 Å) Se–I bond lengths. There are one shorter (2.96 Å) and one longer (3.07 Å) Se–F bond lengths. In the second Se1- site, Se1- is bonded in a 8-coordinate geometry to one Se1-, two I2+, and five F1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Se–I bond lengths. There are a spread of Se–F bond distances ranging from 2.93–3.61 Å. There are four inequivalent I2+ sites. In the first I2+ site, I2+ is bonded in a single-bond geometry to one Se1- atom. In the second I2+ site, I2+ is bonded in a single-bond geometry to one Se1- atom. In the third I2+ site, I2+ is bonded in a single-bond geometry to one Se1- atom. In the fourth I2+ site, I2+ is bonded in a single-bond geometry to one Se1- atom. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one Se1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and two Se1- atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and two Se1- atoms. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSeS2N2ClF6 by Materials Project

As2N2SeS2ClF12N2SeS2Cl crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four N2SeS2Cl clusters and two As2N2SeS2ClF12 ribbons oriented in the (0, 0, 1) direction. In each N2SeS2Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.77 Å. The N–S bond length is 1.60 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. Se2- is bonded in a 2-coordinate geometry to one N4+ and one Cl1- atom. The Se–Cl bond length is 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In each As2N2SeS2ClF12 ribbon, there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.77 Å. The N–S bond length is 1.60 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. Se2- is bonded in a 2-coordinate geometry to one N4+, one S2-, one Cl1-, and three F1- atoms. The Se–S bond length is 2.35 Å. The Se–Cl bond length is 2.24 Å. There are a spread of Se–F bond distances ranging from 2.84–3.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ and one Se2- atom. Cl1- is bonded in a single-bond geometry to one Se2- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se2- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSm2Sb3Se8 by Materials Project

KSm2Sb3Se8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.67 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share a cornercorner with one SbSe6 octahedra, edges with two equivalent SbSe6 octahedra, and edges with four equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sm–Se bond distances ranging from 2.89–3.11 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.99–3.45 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with six SbSe6 octahedra, edges with two SbSe6 octahedra, and edges with two equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–93°. There are a spread of Sb–Se bond distances ranging from 2.63–2.91 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent SbSe5 square pyramids, edges with four SbSe6 octahedra, edges with two equivalent SmSe7 pentagonal bipyramids, and an edgeedge with one SbSe5 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.75–3.05 Å. In the third Sb3+ site, Sb3+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share a cornercorner with one SmSe7 pentagonal bipyramid, corners with four equivalent SbSe5 square pyramids, edges with four SbSe6 octahedra, and an edgeedge with one SbSe5 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.67–3.36 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Sm3+ atoms to form distorted SeSm5 square pyramids that share corners with eight SeK2Sm2Sb square pyramids, a cornercorner with one SeKSm2Sb2 trigonal bipyramid, edges with six SeSm5 square pyramids, and edges with two equivalent SeKSm2Sb2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Sm3+, and one Sb3+ atom to form distorted SeK2Sm2Sb square pyramids that share corners with nine SeSm5 square pyramids, corners with two equivalent SeKSm2Sb2 trigonal bipyramids, edges with two equivalent SeKSb5 octahedra, edges with five SeSm5 square pyramids, and edges with two equivalent SeKSm2Sb2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one K1+, two Sm3+, and two equivalent Sb3+ atoms to form distorted SeKSm2Sb2 trigonal bipyramids that share corners with three equivalent SeKSb5 octahedra, corners with four SeSm5 square pyramids, corners with two equivalent SeKSm2Sb2 trigonal bipyramids, an edgeedge with one SeKSb5 octahedra, and edges with eight SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 8–53°. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sm3+ and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded to one Sm3+ and four Sb3+ atoms to form SeSmSb4 square pyramids that share corners with four equivalent SeKSb5 octahedra, corners with four SeSm5 square pyramids, a cornercorner with one SeKSm2Sb2 trigonal bipyramid, an edgeedge with one SeKSb5 octahedra, and edges with five SeSmSb4 square pyramids. The corner-sharing octahedra tilt angles range from 3–78°. In the sixth Se2- site, Se2- is bonded to two equivalent K1+ and three Sb3+ atoms to form distorted SeK2Sb3 square pyramids that share corners with two equivalent SeKSb5 octahedra, corners with seven SeK2Sm2Sb square pyramids, edges with two equivalent SeKSb5 octahedra, edges with five SeK2Sm2Sb square pyramids, and edges with two equivalent SeKSm2Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. In the seventh Se2- site, Se2- is bonded to one K1+ and five Sb3+ atoms to form SeKSb5 octahedra that share corners with six SeSmSb4 square pyramids, corners with three equivalent SeKSm2Sb2 trigonal bipyramids, edges with two equivalent SeKSb5 octahedra, edges with seven SeK2Sm2Sb square pyramids, and an edgeedge with one SeKSm2Sb2 trigonal bipyramid. In the eighth Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Sm3+, and one Sb3+ atom to form distorted SeK2Sm2Sb square pyramids that share corners with six SeK2Sb3 square pyramids, edges with two equivalent SeKSb5 octahedra, edges with seven SeSm5 square pyramids, and edges with two equivalent SeKSm2Sb2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In6Se7 by Materials Project

In6Se7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of In–Se bond distances ranging from 3.19–3.49 Å. In the second In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of In–Se bond distances ranging from 2.70–2.97 Å. In the third In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of In–Se bond distances ranging from 2.72–3.01 Å. In the fourth In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.86 Å. In the fifth In+2.33+ site, In+2.33+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.68–2.75 Å. In the sixth In+2.33+ site, In+2.33+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.71–2.78 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+2.33+ atoms. In the second Se2- site, Se2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the third Se2- site, Se2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to five In+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.33+ atoms. In the seventh Se2- site, Se2- is bonded to five In+2.33+ atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAs3(SeCl)4 by Materials Project

AlAs3(SeCl)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight AlAs3(SeCl)4 clusters. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.19 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.56 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.56 Å) As–Se bond lengths. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.44 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one As3+, one Se2-, and one Cl1- atom. The Se–Se bond length is 2.34 Å. The Se–Cl bond length is 3.64 Å. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two As3+ and one Se2- atom. In the third Se2- site, Se2- is bonded in a water-like geometry to two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to two As3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Th(PSe3)3 by Materials Project

K2Th(PSe3)3 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 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.95 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.98 Å. Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.01–3.32 Å. There are three inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.22 Å) P–Se bond lengths. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.26 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Th4+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Th4+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Th4+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Th4+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInSnSe4 by Materials Project

KInSnSe4 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 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.92 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.68 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.67 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two InSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two InSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.61 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one In3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Sn3Se13 by Materials Project

Ba7Sn3Se13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Se2- atoms to form distorted BaSe6 pentagonal pyramids that share a cornercorner with one SnSe4 tetrahedra, edges with two SnSe4 tetrahedra, and a faceface with one BaSe6 pentagonal pyramid. There are a spread of Ba–Se bond distances ranging from 3.23–3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–3.67 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.89 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one BaSe6 pentagonal pyramid and an edgeedge with one BaSe6 pentagonal pyramid. There are two shorter (2.56 Å) and two longer (2.57 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share edges with two equivalent BaSe6 pentagonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.52–2.58 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to six Ba2+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeBr by Materials Project

SeBr crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four selenium bromide (se2br2) molecules. Se is bonded in a distorted water-like geometry to one Se and one Br atom. The Se–Se bond length is 2.27 Å. The Se–Br bond length is 2.42 Å. Br is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg2(AsSe2)3 by Materials Project

RbAg2(AsSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.01 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to one Ag1+ and six Se2- atoms. The Ag–Ag bond length is 2.98 Å. There are a spread of Ag–Se bond distances ranging from 2.60–3.69 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–3.40 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–2.48 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.47 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.48 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ag1+, and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ag1+, and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Ag1+, and two As3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+, three Ag1+, and one As3+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Ag1+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ag4Se3 by Materials Project

K2Ag4Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of K–Se bond distances ranging from 3.45–3.51 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of K–Se bond distances ranging from 3.33–3.49 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.74 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.65–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ag–Se bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.60 Å) and one longer (2.77 Å) Ag–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to five K1+ and three Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three K1+ and six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn5Se7 by Materials Project

TlIn5Se7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.25–3.90 Å. There are five inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–Se bond distances ranging from 2.69–2.97 Å. In the second In+2.60+ site, In+2.60+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.71 Å) and one longer (2.79 Å) In–Se bond lengths. In the third In+2.60+ site, In+2.60+ is bonded in a 5-coordinate geometry to three Se2- atoms. There are one shorter (2.68 Å) and two longer (2.73 Å) In–Se bond lengths. In the fourth In+2.60+ site, In+2.60+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.86 Å. In the fifth In+2.60+ site, In+2.60+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–Se bond distances ranging from 2.73–2.96 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three In+2.60+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Tl1+ and three In+2.60+ atoms. In the third Se2- site, Se2- is bonded to five In+2.60+ atoms to form SeIn5 square pyramids that share corners with four equivalent SeTl2In3 trigonal bipyramids, edges with four equivalent SeIn5 square pyramids, and an edgeedge with one SeTl2In3 trigonal bipyramid. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.60+ atoms. In the fifth Se2- site, Se2- is bonded to one Tl1+ and four In+2.60+ atoms to form distorted SeTlIn4 trigonal bipyramids that share a cornercorner with one SeTl2In3 square pyramid, corners with four SeTlIn4 trigonal bipyramids, edges with two equivalent SeTl2In3 square pyramids, and edges with two equivalent SeTlIn4 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two equivalent Tl1+ and three In+2.60+ atoms to form distorted SeTl2In3 square pyramids that share corners with three SeTlIn4 trigonal bipyramids, edges with two equivalent SeTl2In3 square pyramids, and edges with three SeTlIn4 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to two equivalent Tl1+ and three equivalent In+2.60+ atoms to form distorted SeTl2In3 trigonal bipyramids that share corners with six SeIn5 square pyramids, corners with two equivalent SeTlIn4 trigonal bipyramids, edges with two SeIn5 square pyramids, and edges with four equivalent SeTl2In3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAsSe by Materials Project

CuAsSe crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.38 Å. There are one shorter (2.41 Å) and two longer (2.43 Å) Cu–Se bond lengths. In the second Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.39 Å. There are two shorter (2.42 Å) and one longer (2.43 Å) Cu–Se bond lengths. In the third Cu3+ site, Cu3+ is bonded to one As1- and three Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six CuAsSe3 tetrahedra. The Cu–As bond length is 2.39 Å. There are two shorter (2.41 Å) and one longer (2.42 Å) Cu–Se bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded in a 2-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. There are one shorter (2.53 Å) and one longer (2.60 Å) As–As bond lengths. The As–Se bond length is 2.45 Å. In the second As1- site, As1- is bonded in a 4-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. The As–As bond length is 2.56 Å. The As–Se bond length is 2.45 Å. In the third As1- site, As1- is bonded in a 4-coordinate geometry to one Cu3+, two As1-, and one Se2- atom. The As–As bond length is 2.56 Å. The As–Se bond length is 2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra. In the third Se2- site, Se2- is bonded to three Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six SeCu3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Ga2Se5 by Materials Project

Cs4Ga2Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–4.35 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.43–3.94 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.53–4.33 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.56 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to six Cs1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded to four Cs1+ and two equivalent Ga3+ atoms to form distorted SeCs4Ga2 octahedra that share corners with four SeCs6Ga pentagonal bipyramids, edges with two equivalent SeCs4Ga2 octahedra, and edges with three SeCs6Ga pentagonal bipyramids. In the third Se2- site, Se2- is bonded to six Cs1+ and one Ga3+ atom to form distorted SeCs6Ga pentagonal bipyramids that share corners with two equivalent SeCs4Ga2 octahedra, a cornercorner with one SeCs6Ga pentagonal bipyramid, edges with two equivalent SeCs4Ga2 octahedra, edges with three SeCs6Ga pentagonal bipyramids, and faces with two equivalent SeCs6Ga pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–64°. In the fourth Se2- site, Se2- is bonded to six Cs1+ and one Ga3+ atom to form distorted SeCs6Ga pentagonal bipyramids that share corners with two equivalent SeCs4Ga2 octahedra, a cornercorner with one SeCs6Ga pentagonal bipyramid, an edgeedge with one SeCs4Ga2 octahedra, edges with four SeCs6Ga pentagonal bipyramids, and faces with two equivalent SeCs6Ga pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–59°. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to five Cs1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(Cu4Se3)2 by Materials Project

Rb3(Cu4Se3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.74 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.53 Å) and four longer (3.55 Å) Rb–Se bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.37 Å) and two longer (2.57 Å) Cu–Se bond lengths. In the second Cu+1.12+ site, Cu+1.12+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.71 Å. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the fourth Cu+1.12+ site, Cu+1.12+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.68 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Rb1+ and six Cu+1.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MnSnSe4 by Materials Project

K2MnSnSe4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.64 Å. In the second K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. All K–Se bond lengths are 3.34 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.40 Å) and four longer (3.43 Å) K–Se bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form distorted MnSe4 trigonal pyramids that share corners with four equivalent SnSe4 tetrahedra. All Mn–Se bond lengths are 2.55 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Mn–Se bond lengths are 2.60 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MnSe4 trigonal pyramids and an edgeedge with one MnSe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+, one Mn2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Mn2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗