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DOE OSTI2020

Materials Data on P3Se4I by Materials Project

P3Se4I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P3Se4I clusters. there are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.24 Å) and two longer (2.29 Å) P–Se bond lengths. In the second P3+ site, P3+ is bonded in a water-like geometry to one Se2- and one I1- atom. The P–Se bond length is 2.28 Å. The P–I bond length is 2.54 Å. In the third P3+ site, P3+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.25 Å) and one longer (2.29 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two P3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two P3+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one P3+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one P3+ and one Se2- atom. I1- is bonded in a single-bond geometry to one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Cu5Se4 by Materials Project

Cs2Cu5Se4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.69 Å) and four longer (3.90 Å) Cs–Se bond lengths. There are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.78 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.38 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the third Cu+1.20+ site, Cu+1.20+ is bonded in a 1-coordinate geometry to one Cu+1.20+ and four Se2- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–Se bond distances ranging from 2.38–2.82 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Cu+1.20+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to six Cs1+ and four Cu+1.20+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cs1+ and four Cu+1.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Mo15Se17 by Materials Project

Rb3Mo15Se17 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–4.01 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.72 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.07+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.07+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.07+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo+2.07+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAsSe2 by Materials Project

RbAsSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Se2- atoms to form distorted edge-sharing RbSe6 pentagonal pyramids. There are a spread of Rb–Se bond distances ranging from 3.57–3.82 Å. In the second 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 3.51–3.81 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 3.48–3.90 Å. There are two inequivalent As3+ sites. In the first 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 2.33–2.51 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 2.35–2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Rb1+ and one As3+ atom to form distorted SeRb4As trigonal bipyramids that share corners with two equivalent SeRb4As trigonal bipyramids, corners with three equivalent SeRb2As2 trigonal pyramids, edges with three equivalent SeRb4As trigonal bipyramids, and an edgeedge with one SeRb2As2 trigonal pyramid. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and two As3+ atoms to form distorted SeRb2As2 trigonal pyramids that share corners with three equivalent SeRb4As trigonal bipyramids, corners with two equivalent SeRb2As2 trigonal pyramids, and an edgeedge with one SeRb4As trigonal bipyramid. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one As3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Bi8Se13 by Materials Project

K2Bi8Se13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.62 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–Se bond distances ranging from 2.89–3.07 Å. In the second Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Bi–Se bond distances ranging from 2.74–3.01 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, and edges with seven BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–Se bond distances ranging from 2.80–3.21 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Bi–Se bond distances ranging from 2.90–3.06 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Bi3+ atoms. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with four equivalent SeK2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with four equivalent SeBi5 square pyramids, and edges with six SeK2Bi3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one K1+ and three equivalent Bi3+ atoms to form distorted SeKBi3 trigonal pyramids that share corners with four SeK2Bi3 trigonal bipyramids, corners with two equivalent SeKBi3 trigonal pyramids, and edges with two equivalent SeKBi3 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms to form SeBi5 square pyramids that share corners with three equivalent SeK2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeK2Bi3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the sixth Se2- site, Se2- is bonded to two equivalent K1+ and three Bi3+ atoms to form SeK2Bi3 trigonal bipyramids that share corners with three equivalent SeBi5 square pyramids, corners with four SeK2Bi3 trigonal bipyramids, corners with two equivalent SeKBi3 trigonal pyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeBi5 square pyramid, and edges with three SeK2Bi3 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to two equivalent K1+ and three Bi3+ atoms to form distorted SeK2Bi3 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, corners with two equivalent SeK2Bi3 trigonal bipyramids, corners with two equivalent SeKBi3 trigonal pyramids, an edgeedge with one SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with four SeK2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(PSe3)3 by Materials Project

Bi2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Bi2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.82–3.55 Å. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.86–3.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Bi+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Bi+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Bi+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Bi+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mn2Se3 by Materials Project

Na2Mn2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with five NaSe6 octahedra, corners with six MnSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with three MnSe4 tetrahedra, edges with two equivalent NaSe5 trigonal bipyramids, and a faceface with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Na–Se bond distances ranging from 2.89–3.47 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with eight MnSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with three equivalent NaSe6 octahedra, edges with four MnSe4 tetrahedra, and faces with two equivalent NaSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 3.07–3.14 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six MnSe4 tetrahedra, corners with six equivalent NaSe5 trigonal bipyramids, edges with five NaSe6 octahedra, and edges with six MnSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 3.06–3.15 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with four NaSe6 octahedra, corners with three equivalent MnSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with two NaSe6 octahedra, edges with two MnSe4 tetrahedra, and an edgeedge with one NaSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of Mn–Se bond distances ranging from 2.52–2.61 Å. In the second Mn2+ site, Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with three NaSe6 octahedra, corners with five MnSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with three NaSe6 octahedra, an edgeedge with one MnSe4 tetrahedra, and edges with two equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of Mn–Se bond distances ranging from 2.53–2.60 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+ and two Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa4Mn2 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn2+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to four Na1+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Se3O4 by Materials Project

Pr4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pr+3.50+ sites. In the first Pr+3.50+ site, Pr+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.19 Å) and two longer (3.35 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.38–2.42 Å. In the second Pr+3.50+ site, Pr+3.50+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four O2- atoms. All Pr–Se bond lengths are 3.20 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) Pr–O bond lengths. In the third Pr+3.50+ site, Pr+3.50+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four O2- atoms. Both Pr–Se bond lengths are 3.19 Å. There are two shorter (2.34 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr+3.50+ and one Se2- atom. The Se–Se bond length is 2.54 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(FeSe)2 by Materials Project

Tl(FeSe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Fe–Se bond lengths are 2.48 Å. Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Se atoms. All Tl–Se bond lengths are 3.42 Å. Se is bonded in a 4-coordinate geometry to four equivalent Fe and four equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(SeBr)2 by Materials Project

Hg3(SeBr)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two Se2- and three Br1- atoms to form distorted HgSe2Br3 square pyramids that share corners with two HgSe2Br4 octahedra, a cornercorner with one HgSe2Br3 square pyramid, edges with two HgSe2Br4 octahedra, and an edgeedge with one HgSe2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 59–61°. Both Hg–Se bond lengths are 2.59 Å. There are a spread of Hg–Br bond distances ranging from 2.93–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form HgSe2Br4 octahedra that share corners with four equivalent HgSe2Br4 octahedra, corners with two equivalent HgSe2Br3 square pyramids, edges with four HgSe2Br4 octahedra, and edges with two equivalent HgSe2Br3 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. Both Hg–Se bond lengths are 2.56 Å. There are two shorter (3.33 Å) and two longer (3.35 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form HgSe2Br4 octahedra that share corners with four equivalent HgSe2Br4 octahedra, corners with two equivalent HgSe2Br3 square pyramids, edges with four HgSe2Br4 octahedra, and edges with two equivalent HgSe2Br3 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. Both Hg–Se bond lengths are 2.56 Å. There are two shorter (3.25 Å) and two longer (3.42 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent Se2- and three Br1- atoms. Both Hg–Se bond lengths are 2.55 Å. There are a spread of Hg–Br bond distances ranging from 3.12–3.39 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and three Br1- atoms. Both Hg–Se bond lengths are 2.56 Å. There are a spread of Hg–Br bond distances ranging from 3.01–3.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to seven Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbSe2 by Materials Project

AgSbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.87 Å) and two longer (2.98 Å) Ag–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent SbSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.87 Å) and two longer (2.90 Å) Sb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.87 Å) and one longer (2.98 Å) Se–Ag bond lengths. There are two shorter (2.87 Å) and one longer (2.90 Å) Se–Sb bond lengths. In the fourth Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.87 Å) and one longer (2.98 Å) Se–Ag bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2USe4 by Materials Project

UPr2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. U is bonded to eight equivalent Se atoms to form distorted USe8 hexagonal bipyramids that share corners with eight equivalent PrSe8 hexagonal bipyramids, edges with four equivalent USe8 hexagonal bipyramids, and faces with eight equivalent PrSe8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.12 Å) U–Se bond lengths. Pr is bonded to eight equivalent Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with four equivalent USe8 hexagonal bipyramids, corners with four equivalent PrSe8 hexagonal bipyramids, edges with four equivalent PrSe8 hexagonal bipyramids, faces with four equivalent USe8 hexagonal bipyramids, and faces with four equivalent PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.19 Å. Se is bonded to two equivalent U and four equivalent Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr4U2 octahedra. The corner-sharing octahedra tilt angles range from 15–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2AsSe by Materials Project

Sm2AsSe is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the second Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the third Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the fourth Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. In the fifth Sm+2.50+ site, Sm+2.50+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SmAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–As bond lengths. There are two shorter (2.97 Å) and one longer (3.04 Å) Sm–Se bond lengths. As3- is bonded to six Sm+2.50+ atoms to form AsSm6 octahedra that share corners with two equivalent SeSm6 octahedra, corners with four equivalent AsSm6 octahedra, edges with four equivalent AsSm6 octahedra, and edges with eight equivalent SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Se2- is bonded to six Sm+2.50+ atoms to form SeSm6 octahedra that share corners with two equivalent AsSm6 octahedra, corners with four equivalent SeSm6 octahedra, edges with four equivalent SeSm6 octahedra, and edges with eight equivalent AsSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm4Si3SeO12 by Materials Project

BaSm4(SiO4)3Se crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.83 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.50 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SeSm6O6 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. Se2- is bonded to six Sm3+ and six O2- atoms to form distorted SeSm6O6 cuboctahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent SeSm6O6 cuboctahedra. There are three shorter (3.19 Å) and three longer (3.24 Å) Se–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Sm3+, one Si4+, and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+, one Si4+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sm3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sm3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Ag2GeSe6 by Materials Project

Ag2In2GeSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.58 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–2.85 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 equivalent GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.66–2.68 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 equivalent GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.67 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four InSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SeIn2Ag2 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3CrSe6 by Materials Project

Tb3CrSe6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven Se2- atoms to form distorted TbSe7 pentagonal bipyramids that share a cornercorner with one CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, and edges with two equivalent TbSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Tb–Se bond distances ranging from 2.86–3.00 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.92–3.06 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.91–3.28 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with two equivalent CrSe6 octahedra and edges with four equivalent TbSe7 pentagonal bipyramids. There are two shorter (2.55 Å) and four longer (2.59 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 two equivalent TbSe7 pentagonal bipyramids and edges with two equivalent CrSe6 octahedra. There are two shorter (2.49 Å) and four longer (2.62 Å) Cr–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Cr3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the fourth Se2- site, Se2- is bonded to three Tb3+ and one Cr3+ atom to form distorted SeTb3Cr trigonal pyramids that share corners with four SeTb5 trigonal bipyramids, corners with three equivalent SeTb3Cr trigonal pyramids, and a faceface with one SeTb5 trigonal bipyramid. In the fifth Se2- site, Se2- is bonded to five Tb3+ atoms to form distorted SeTb5 trigonal bipyramids that share corners with four equivalent SeTb4Cr trigonal bipyramids, corners with two equivalent SeTb3Cr trigonal pyramids, edges with three SeTb5 trigonal bipyramids, and a faceface with one SeTb3Cr trigonal pyramid. In the sixth Se2- site, Se2- is bonded to four Tb3+ and one Cr3+ atom to form distorted SeTb4Cr trigonal bipyramids that share corners with five SeTb5 trigonal bipyramids, corners with two equivalent SeTb3Cr trigonal pyramids, and edges with three SeTb5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5Se5Br by Materials Project

In5Se5Br crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.84 Å. In the second In+2.20+ site, In+2.20+ is bonded to four Se2- and two equivalent Br1- atoms to form edge-sharing InSe4Br2 octahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) In–Se bond lengths. Both In–Br bond lengths are 2.99 Å. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) In–Se bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. All In–Se bond lengths are 2.72 Å. In the fifth In+2.20+ site, In+2.20+ is bonded in a 2-coordinate geometry to six Se2- and one Br1- atom. There are a spread of In–Se bond distances ranging from 3.23–3.48 Å. The In–Br bond length is 3.46 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.20+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to five In+2.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+2.20+ atoms. Br1- is bonded in a distorted L-shaped geometry to three In+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7As6Se13 by Materials Project

Cu7As6Se13 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Cu+1.71+ sites. In the first Cu+1.71+ site, Cu+1.71+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with three equivalent AsSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. In the second Cu+1.71+ site, Cu+1.71+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with three equivalent AsSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.47 Å. In the third Cu+1.71+ site, Cu+1.71+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.48 Å) and three longer (2.52 Å) Cu–Se bond lengths. There are two inequivalent As+2.33+ sites. In the first As+2.33+ site, As+2.33+ is bonded to four Se2- atoms to form distorted AsSe4 trigonal pyramids that share corners with six CuSe4 tetrahedra and corners with two equivalent AsSe4 trigonal pyramids. There are a spread of As–Se bond distances ranging from 2.41–3.05 Å. In the second As+2.33+ site, As+2.33+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.44–2.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.71+ and two equivalent As+2.33+ atoms to form distorted corner-sharing SeCu2As2 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.71+ and two As+2.33+ atoms. In the third Se2- site, Se2- is bonded to three Cu+1.71+ and one As+2.33+ atom to form distorted corner-sharing SeCu3As tetrahedra. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cu+1.71+ and two As+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cu+1.71+ atoms.

36 MATERIALS SCIENCE↗