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DOE OSTI2020

Materials Data on HgMo6(SeS)4 by Materials Project

Mo6Hg(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.53 Å) and one longer (2.63 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.48 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.51–2.63 Å. There are one shorter (2.43 Å) and one longer (2.47 Å) Mo–S bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.55 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids and edges with five MoSe2S3 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.43 Å) and one longer (2.58 Å) Mo–S bond lengths. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.52 Å) and one longer (2.65 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.43–2.58 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.56 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.51 Å. Hg2+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Hg–Se bond distances ranging from 2.55–3.23 Å. There are a spread of Hg–S bond distances ranging from 3.32–3.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Hg2+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Hg2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5(SeS)2 by Materials Project

Nb5(SeS)2 is Titanium telluride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted square co-planar geometry to two equivalent Se and two equivalent S atoms. Both Nb–Se bond lengths are 2.88 Å. Both Nb–S bond lengths are 2.73 Å. In the second Nb site, Nb is bonded to two equivalent Se and three equivalent S atoms to form distorted NbSe2S3 square pyramids that share corners with eight equivalent NbSe3S2 square pyramids and edges with six NbSe2S3 square pyramids. Both Nb–Se bond lengths are 2.66 Å. There are one shorter (2.50 Å) and two longer (2.59 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded to three equivalent Se and two equivalent S atoms to form a mixture of distorted edge and corner-sharing NbSe3S2 square pyramids. There are one shorter (2.63 Å) and two longer (2.72 Å) Nb–Se bond lengths. Both Nb–S bond lengths are 2.54 Å. Se is bonded in a 6-coordinate geometry to six Nb atoms. S is bonded in a 6-coordinate geometry to six Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Se by Materials Project

Mg5Se crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to five Mg and two equivalent Se atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.28 Å. Both Mg–Se bond lengths are 2.76 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.44 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.44 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to five Mg and two equivalent Se atoms. Both Mg–Se bond lengths are 2.69 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and two equivalent Se atoms. Both Mg–Se bond lengths are 2.80 Å. Se is bonded in a 6-coordinate geometry to six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InMo6(SeS)4 by Materials Project

Mo6In(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are two shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are one shorter (2.40 Å) and one longer (2.48 Å) Mo–S bond lengths. In the second Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.73 Å. There are one shorter (2.41 Å) and one longer (2.46 Å) Mo–S bond lengths. In the third Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.60 Å) and one longer (2.67 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.41–2.64 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.74 Å. There are one shorter (2.42 Å) and one longer (2.49 Å) Mo–S bond lengths. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.65 Å. There are one shorter (2.39 Å) and one longer (2.63 Å) Mo–S bond lengths. In3+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of In–Se bond distances ranging from 3.12–3.21 Å. There are a spread of In–S bond distances ranging from 2.85–3.32 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.17+ and one In3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiSe2O by Materials Project

Li2O2(TiSe2)2 is Hydrophilite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three Li2O2 sheets oriented in the (0, 0, 1) direction and three TiSe2 sheets oriented in the (0, 0, 1) direction. In each Li2O2 sheet, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. O2- is bonded in a trigonal planar geometry to three equivalent Li1+ atoms. In each TiSe2 sheet, Ti4+ is bonded to six Se+1.50- atoms to form edge-sharing TiSe6 octahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Ti–Se bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.70–2.73 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Ce–Se bond lengths. In the seventh Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Ce–Se bond lengths. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs10P4PdSe16 by Materials Project

Cs10PdP4Se16 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Cs–Se bond lengths are 3.69 Å. In the third Cs1+ site, Cs1+ is bonded to eight Se2- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with six CsSe8 hexagonal bipyramids, edges with two equivalent CsSe8 hexagonal bipyramids, edges with four PSe4 tetrahedra, and faces with two equivalent CsSe8 hexagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.72–4.07 Å. In the fourth Cs1+ site, Cs1+ is bonded to eight Se2- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with four equivalent CsSe8 hexagonal bipyramids, corners with four PSe4 tetrahedra, edges with four equivalent CsSe8 hexagonal bipyramids, edges with two equivalent PSe4 tetrahedra, and faces with five CsSe8 hexagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.72–4.17 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two equivalent CsSe8 hexagonal bipyramids and edges with six CsSe8 hexagonal bipyramids. There are two shorter (2.18 Å) and two longer (2.28 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two equivalent CsSe8 hexagonal bipyramids and edges with four equivalent CsSe8 hexagonal bipyramids. There are two shorter (2.22 Å) and two longer (2.25 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to five Cs1+ and one P5+ atom to form a mixture of distorted corner, edge, and face-sharing SeCs5P octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+, one Pd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CeSe2 sheet oriented in the (1, 1, -1) direction. there are seven inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. All Ce–Se bond lengths are 2.87 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.89 Å. In the third Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.89 Å. In the fourth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.89 Å. In the fifth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are five shorter (2.88 Å) and one longer (2.91 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.91 Å. In the seventh Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.90 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb29Se32 by Materials Project

Yb29Se32 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are seven inequivalent Yb+2.21+ sites. In the first Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Se bond distances ranging from 2.92–2.98 Å. In the second Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.95 Å) and two longer (2.96 Å) Yb–Se bond lengths. In the third Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Se bond distances ranging from 2.92–2.98 Å. In the fourth Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Yb–Se bond lengths are 2.95 Å. In the fifth Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.89–2.97 Å. In the sixth Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.90–2.95 Å. In the seventh Yb+2.21+ site, Yb+2.21+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.93 Å) and two longer (2.94 Å) Yb–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Yb+2.21+ atoms to form SeYb6 octahedra that share corners with two equivalent SeYb6 octahedra, corners with four SeYb5 square pyramids, edges with eight SeYb6 octahedra, and edges with four SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to five Yb+2.21+ atoms to form SeYb5 square pyramids that share a cornercorner with one SeYb6 octahedra, corners with eight SeYb5 square pyramids, edges with five SeYb6 octahedra, and edges with three SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third Se2- site, Se2- is bonded to five Yb+2.21+ atoms to form SeYb5 square pyramids that share corners with two equivalent SeYb6 octahedra, corners with seven SeYb5 square pyramids, edges with six SeYb6 octahedra, and edges with two equivalent SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the fourth Se2- site, Se2- is bonded to five Yb+2.21+ atoms to form SeYb5 square pyramids that share corners with two equivalent SeYb6 octahedra, corners with seven SeYb5 square pyramids, edges with six SeYb6 octahedra, and edges with two equivalent SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth Se2- site, Se2- is bonded to five Yb+2.21+ atoms to form SeYb5 square pyramids that share a cornercorner with one SeYb6 octahedra, corners with eight SeYb5 square pyramids, edges with four equivalent SeYb6 octahedra, and edges with four equivalent SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth Se2- site, Se2- is bonded to six Yb+2.21+ atoms to form SeYb6 octahedra that share a cornercorner with one SeYb6 octahedra, corners with five SeYb5 square pyramids, edges with eight SeYb6 octahedra, and edges with four equivalent SeYb5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the seventh Se2- site, Se2- is bonded to six Yb+2.21+ atoms to form SeYb6 octahedra that share corners with six equivalent SeYb6 octahedra, edges with three SeYb6 octahedra, and edges with nine SeYb5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Ga5AgSe15 by Materials Project

Ba7AgGa5Se15 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.49 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 3.27–3.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.94 Å. Ag1+ is bonded to four Se2- atoms to form AgSe4 trigonal pyramids that share corners with four GaSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.96 Å) Ag–Se bond lengths. 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 equivalent GaSe4 tetrahedra and a cornercorner with one AgSe4 trigonal pyramid. There are one shorter (2.36 Å) and three longer (2.45 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and a cornercorner with one AgSe4 trigonal pyramid. There are a spread of Ga–Se bond distances ranging from 2.39–2.45 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.44 Å) and one longer (2.46 Å) Ga–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Ba2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Ba2+, one Ag1+, and one Ga3+ atom to form corner-sharing SeBa3GaAg trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Ga3+ atom to form corner-sharing SeBa4Ga trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded to six Ba2+ atoms to form corner-sharing SeBa6 octahedra. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Ag1+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Se3S3(NF3)4 by Materials Project

Se(NS)2AsSe2S(NF3)2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters, four AsSe2S(NF3)2 clusters, and four Se(NS)2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are six 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 distorted 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 each AsSe2S(NF3)2 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are two inequivalent N+3.50+ sites. In the first N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+3.50+ and one F1- atom. The Se–F bond length is 2.77 Å. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+3.50+ atom. S2- is bonded in a distorted bent 120 degrees geometry to two N+3.50+ atoms. There are six 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 distorted single-bond geometry to one As5+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each Se(NS)2 cluster, there are two inequivalent N+3.50+ sites. In the first N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. Se2- is bonded in a 1-coordinate geometry to one N+3.50+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Fe(SbSe5)2 by Materials Project

La4Fe(SbSe5)2 crystallizes in the orthorhombic Pbcm 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 3.07–3.22 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 3.06–3.20 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of La–Se bond distances ranging from 3.24–3.46 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of La–Se bond distances ranging from 3.21–3.46 Å. Fe2+ is bonded in a tetrahedral geometry to four Se2- atoms. All Fe–Se bond lengths are 2.39 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–2.92 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–3.02 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five La3+ and one Sb3+ atom to form distorted SeLa5Sb octahedra that share corners with six SeLa5Sb octahedra and corners with two equivalent SeLa3Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–56°. In the second Se2- site, Se2- is bonded to three La3+ and three Sb3+ atoms to form distorted SeLa3Sb3 octahedra that share corners with six SeLa5Sb octahedra, corners with four equivalent SeLa3Sb trigonal pyramids, edges with two equivalent SeLa3Sb trigonal pyramids, and faces with two equivalent SeLa3Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–52°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Fe2+ atom. In the sixth Se2- site, Se2- is bonded to three La3+ and one Sb3+ atom to form distorted SeLa3Sb trigonal pyramids that share corners with three SeLa5Sb octahedra, corners with four equivalent SeLa3Sb trigonal pyramids, an edgeedge with one SeLa3Sb3 octahedra, edges with two equivalent SeLa3Sb trigonal pyramids, and a faceface with one SeLa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 43–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi4Se7 by Materials Project

RbBi4Se7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.80 Å. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.87–3.06 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.77–3.18 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Bi–Se bond distances ranging from 2.81–3.16 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Se bond distances ranging from 2.85–3.15 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Bi+3.25+ and one Se2- atom. The Se–Se bond length is 2.39 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi+3.25+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Rb1+ and three equivalent Bi+3.25+ atoms to form a mixture of corner and edge-sharing SeRb2Bi3 square pyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Bi+3.25+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi+3.25+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, edges with two equivalent SeBi6 octahedra, and edges with three SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Rb1+ and three Bi+3.25+ atoms. In the seventh Se2- site, Se2- is bonded to six Bi+3.25+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRb2Bi3 square pyramid, edges with four equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPd6Se by Materials Project

Pd6SbSe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd, three equivalent Sb, and three equivalent Se atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–2.80 Å. All Pd–Sb bond lengths are 3.19 Å. All Pd–Se bond lengths are 3.23 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, three equivalent Sb, and one Se atom. All Pd–Sb bond lengths are 2.79 Å. The Pd–Se bond length is 2.75 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, one Sb, and three equivalent Se atoms. The Pd–Sb bond length is 2.80 Å. All Pd–Se bond lengths are 2.77 Å. Sb is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. Se is bonded in a body-centered cubic geometry to fourteen Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Os(Se2Cl)2 by Materials Project

Re2Os(Se2Cl)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Re2Os(Se2Cl)2 sheet oriented in the (1, -1, 0) direction. there are four inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two equivalent Os2- and five Se2- atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the second Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two equivalent Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are one shorter (2.53 Å) and three longer (2.54 Å) Re–Se bond lengths. The Re–Cl bond length is 2.49 Å. In the third Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two equivalent Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.67 Å) Re–Os bond lengths. There are a spread of Re–Se bond distances ranging from 2.50–2.58 Å. The Re–Cl bond length is 2.51 Å. In the fourth Re6+ site, Re6+ is bonded in a 1-coordinate geometry to two equivalent Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.67 Å) Re–Os bond lengths. There are a spread of Re–Se bond distances ranging from 2.52–2.56 Å. The Re–Cl bond length is 2.37 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.37 Å. In the second Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.37 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to two Re6+ and one Os2- atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two Re6+ and one Os2- atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re6+ and one Os2- atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re6+ and one Os2- atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re6+ and one Os2- atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Re6+ and one Os2- atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re6+ and one Os2- atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re6+, one Os2-, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Os2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Os2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re6+ and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Re6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(Mo3Se4)2 by Materials Project

Fe(Mo3Se4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one FeSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one FeSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent FeSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.70 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent FeSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.72 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent FeSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.71 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one FeSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one FeSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.59–2.76 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one FeSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Fe–Se bond distances ranging from 2.42–2.57 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.17+ and one Fe3+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.17+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se4O9 by Materials Project

Re3Se4O3(O2)3 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen hydrogen peroxide molecules and three Re3Se4O3 clusters. In each Re3Se4O3 cluster, Re+6.67+ is bonded in a distorted single-bond geometry to four Se+0.50- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.52–2.54 Å. The Re–O bond length is 1.70 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three equivalent Re+6.67+ atoms. In the second Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three equivalent Re+6.67+ atoms. O2- is bonded in a single-bond geometry to one Re+6.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In2P3Se10 by Materials Project

K2In2P3Se10 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 3.37–3.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.49–3.82 Å. There are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form corner-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.66–3.03 Å. In the second In+1.50+ site, In+1.50+ is bonded to four Se2- atoms to form distorted corner-sharing InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of In–Se bond distances ranging from 2.54–2.71 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 (2.19 Å) and two longer (2.21 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 a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the third 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 (2.23 Å) P–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent K1+, one In+1.50+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two In+1.50+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+, one In+1.50+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In+1.50+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In+1.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗