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DOE OSTI2020

Materials Data on P4Se5 by Materials Project

P4Se5 is beta-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four P4Se5 clusters. there are four inequivalent P+2.50+ sites. In the first P+2.50+ site, P+2.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.23 Å. In the second P+2.50+ site, P+2.50+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) P–Se bond lengths. In the third P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.14 Å) and two longer (2.30 Å) P–Se bond lengths. In the fourth P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.28–2.32 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one P+2.50+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to two P+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSeF by Materials Project

ErSeF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four Se2- and three F1- atoms to form distorted ErSe4F3 pentagonal bipyramids that share corners with two equivalent ErSe2F6 hexagonal bipyramids, corners with two equivalent ErSe6 octahedra, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with two equivalent ErSe2F6 hexagonal bipyramids, edges with two equivalent ErSe6 octahedra, and edges with two equivalent ErSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Er–Se bond distances ranging from 2.84–2.94 Å. There are one shorter (2.24 Å) and two longer (2.25 Å) Er–F bond lengths. In the second Er3+ site, Er3+ is bonded to two Se2- and six F1- atoms to form ErSe2F6 hexagonal bipyramids that share corners with four equivalent ErSe6 octahedra, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with four equivalent ErSe2F6 hexagonal bipyramids, and edges with two equivalent ErSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are one shorter (2.81 Å) and one longer (2.86 Å) Er–Se bond lengths. There are a spread of Er–F bond distances ranging from 2.29–2.47 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with four equivalent ErSe2F6 hexagonal bipyramids, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with four equivalent ErSe6 octahedra, and edges with two equivalent ErSe4F3 pentagonal bipyramids. There are a spread of Er–Se bond distances ranging from 2.81–2.87 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ and one F1- atom. The Se–F bond length is 3.08 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third Se2- site, Se2- is bonded to four Er3+ atoms to form distorted corner-sharing SeEr4 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ and one Se2- atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ga(Ag3Se2)3 by Materials Project

Ag9GaSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–2.76 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 2.68–3.33 Å. In the third 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 2.72–3.29 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.40 Å) and three longer (2.43 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to nine Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ag1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAsSe2 by Materials Project

NaAsSe2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Na–Se bond distances ranging from 2.98–3.18 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Na–Se bond distances ranging from 2.98–3.20 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 2.35–2.51 Å. In the second 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 2.35–2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a see-saw-like geometry to two Na1+ and two equivalent As3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SeNa4As square pyramids. In the third Se2- site, Se2- is bonded to four equivalent Na1+ and one As3+ atom to form a mixture of edge and corner-sharing SeNa4As square pyramids. In the fourth Se2- site, Se2- is bonded in a see-saw-like geometry to two Na1+ and two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiSe2 by Materials Project

AgBiSe2 is Caswellsilverite structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six BiSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.89 Å) and three longer (2.90 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ag–Se bond lengths are 2.89 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six AgSe6 octahedra, edges with six AgSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.98 Å) and three longer (2.99 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Bi–Se bond lengths are 2.98 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USe2O7 by Materials Project

UO2Se2O5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two UO2Se2O5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.56 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.54 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.85 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrSe2O5 by Materials Project

SrSe2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.74 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.87 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.86 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.94 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Se4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(SnSe2)2 by Materials Project

K(SnSe2)2 crystallizes in the monoclinic Cm 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 3.36–3.97 Å. There are three inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.53–2.60 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.61 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.70–3.17 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Sn+3.50+ atoms. In the second Se2- site, Se2- is bonded to two equivalent K1+ and two Sn+3.50+ atoms to form a mixture of distorted edge and corner-sharing SeK2Sn2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Sn+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two Sn+3.50+ atoms. In the fifth Se2- site, Se2- is bonded to three equivalent K1+ and two Sn+3.50+ atoms to form distorted SeK3Sn2 trigonal bipyramids that share corners with three equivalent SeK3Sn2 trigonal bipyramids, corners with two equivalent SeK2Sn2 trigonal pyramids, edges with two equivalent SeK3Sn2 trigonal bipyramids, and an edgeedge with one SeK2Sn2 trigonal pyramid.

36 MATERIALS SCIENCE↗
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Materials Data on RbCr5Se8 by Materials Project

RbCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.81 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.53 Å) and two longer (2.54 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.50–2.65 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.67 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cr3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3BiSe3 by Materials Project

K3BiSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are three shorter (3.32 Å) and three longer (3.52 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are three shorter (3.56 Å) and three longer (3.57 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are three shorter (3.32 Å) and three longer (3.53 Å) K–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six K1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing SeK6Bi pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se2NCl5 by Materials Project

N2(Se2Cl5)2 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight Se2Cl5 clusters. In four of the Se2Cl5 clusters, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.77 Å. In the second Se1+ site, Se1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.24–2.70 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In four of the Se2Cl5 clusters, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.72 Å. In the second Se1+ site, Se1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.71 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3BiSe3 by Materials Project

Rb3BiSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.46 Å) and three longer (3.66 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of face, edge, and corner-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are three shorter (3.73 Å) and three longer (3.79 Å) Rb–Se bond lengths. In the third Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted face, edge, and corner-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are three shorter (3.47 Å) and three longer (3.66 Å) Rb–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six Rb1+ and one Bi3+ atom to form a mixture of distorted face, edge, and corner-sharing SeRb6Bi pentagonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Nb2Se4O13 by Materials Project

Nb2Se4O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.81–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.81–2.21 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.87 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.85 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Au2Se3 by Materials Project

Cs2Au2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.74–3.98 Å. Au2+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Au–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Au2+, and one Se2- atom. The Se–Se bond length is 2.47 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Au2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(Se2Cl3)2 by Materials Project

Hf(SeCl3)2(Se)2 crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of eight selen molecules and two Hf(SeCl3)2 ribbons oriented in the (-1, 1, 0) direction. In each Hf(SeCl3)2 ribbon, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.42 Å) and four longer (2.49 Å) Hf–Cl bond lengths. Se+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both Se–Cl bond lengths are 2.98 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ and one Se+0.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4SiSe4 by Materials Project

Cs4SiSe4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Se2- atoms to form distorted CsSe6 octahedra that share corners with three equivalent SiSe4 tetrahedra, edges with three equivalent CsSe6 octahedra, and a faceface with one SiSe4 tetrahedra. There are three shorter (3.73 Å) and three longer (3.81 Å) Cs–Se bond lengths. In the second 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 3.68–3.83 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent CsSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–Se bond lengths are 2.32 Å. In the second Si4+ site, Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share faces with four equivalent CsSe6 octahedra. All Si–Se bond lengths are 2.31 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to six Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo9Se11 by Materials Project

Mo9Se11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Mo+2.44+ sites. In the first Mo+2.44+ site, Mo+2.44+ 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 2.56–2.73 Å. In the second Mo+2.44+ site, Mo+2.44+ 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 2.52–2.69 Å. In the third Mo+2.44+ site, Mo+2.44+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the fourth Mo+2.44+ site, Mo+2.44+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.56–2.60 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.44+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4SiSe4 by Materials Project

Na4SiSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.87 Å) and two longer (3.15 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.10 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.92–3.23 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.30 Å) and one longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded to five Na1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗

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