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DOE OSTI2020

Materials Data on Bi2Se4Cl7 by Materials Project

Bi2Se4Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.39 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.39 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.30 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.13 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a 2-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (2.35 Å) and one longer (2.37 Å) Se–Se bond lengths. There are one shorter (3.59 Å) and one longer (3.65 Å) Se–Cl bond lengths. In the second Se site, Se is bonded in a distorted T-shaped geometry to two Se and one Cl1- atom. There are one shorter (2.35 Å) and one longer (2.36 Å) Se–Se bond lengths. The Se–Cl bond length is 3.57 Å. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to two Se and two Cl1- atoms. The Se–Se bond length is 2.35 Å. There are one shorter (3.13 Å) and one longer (3.32 Å) Se–Cl bond lengths. In the fourth Se site, Se is bonded in a distorted water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the fifth Se site, Se is bonded in a 3-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (3.54 Å) and one longer (3.66 Å) Se–Cl bond lengths. In the sixth Se site, Se is bonded in a 4-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Se–Se bond lengths. There are one shorter (3.22 Å) and one longer (3.51 Å) Se–Cl bond lengths. In the seventh Se site, Se is bonded in a distorted L-shaped geometry to two Se atoms. In the eighth Se site, Se is bonded in a distorted T-shaped geometry to two Se and one Cl1- atom. The Se–Cl bond length is 3.45 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+3.50+ and one Se atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Bi+3.50+ and one Se atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi+3.50+ and one Se atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+3.50+ and two Se atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+3.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+3.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Bi+3.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+3.50+ and one Se atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+3.50+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+3.50+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+3.50+ and two Se atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi+3.50+ and two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSbSe3 by Materials Project

SrSbSe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.15–3.41 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.11–3.55 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.09–3.65 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.14–3.83 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se+1.67- atoms to form a mixture of distorted edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Sb–Se bond distances ranging from 2.65–3.39 Å. In the second Sb3+ site, Sb3+ is bonded to six Se+1.67- atoms to form a mixture of distorted edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Sb–Se bond distances ranging from 2.61–3.43 Å. In the third Sb3+ site, Sb3+ is bonded to six Se+1.67- atoms to form a mixture of edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Sb–Se bond distances ranging from 2.68–3.14 Å. In the fourth Sb3+ site, Sb3+ is bonded to six Se+1.67- atoms to form a mixture of distorted edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Sb–Se bond distances ranging from 2.61–3.35 Å. There are twelve inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Sb3+ atoms to form distorted SeSrSb5 octahedra that share corners with two equivalent SeSrSb5 octahedra, a cornercorner with one SeSr4Sb trigonal bipyramid, edges with five SeSrSb5 octahedra, edges with two equivalent SeSr4Sb square pyramids, and edges with two equivalent SeSr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the second Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Sr2+ and one Se+1.67- atom. The Se–Se bond length is 2.50 Å. In the third Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Sb3+ atoms to form distorted SeSrSb5 octahedra that share corners with two equivalent SeSrSb5 octahedra, a cornercorner with one SeSr4Sb trigonal bipyramid, edges with seven SeSrSb5 octahedra, and edges with four SeSr4Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the fourth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Sb3+ atom to form SeSr4Sb square pyramids that share corners with four SeSr4Sb trigonal bipyramids, edges with two equivalent SeSrSb5 octahedra, edges with two equivalent SeSr4Sb square pyramids, and edges with two SeSr4Sb trigonal bipyramids. In the fifth Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Sb3+ atoms to form distorted SeSrSb5 octahedra that share corners with four SeSrSb5 octahedra, a cornercorner with one SeSr4Sb trigonal bipyramid, edges with eight SeSrSb5 octahedra, and edges with four SeSr4Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the sixth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Sb3+ atoms. In the seventh Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.67- atom. The Se–Se bond length is 2.50 Å. In the eighth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Sb3+ atom to form distorted SeSr4Sb trigonal bipyramids that share a cornercorner with one SeSrSb5 octahedra, corners with two equivalent SeSr4Sb square pyramids, corners with two equivalent SeSr4Sb trigonal bipyramids, edges with four SeSrSb5 octahedra, an edgeedge with one SeSr4Sb square pyramid, and edges with three SeSr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the ninth Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to four Sr2+ and two Se+1.67- atoms. In the tenth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Sb3+ atom to form distorted SeSr4Sb trigonal bipyramids that share a cornercorner with one SeSrSb5 octahedra, corners with two equivalent SeSr4Sb square pyramids, corners with two equivalent SeSr4Sb trigonal bipyramids, edges with two equivalent SeSrSb5 octahedra, an edgeedge with one SeSr4Sb square pyramid, and edges with three SeSr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the eleventh Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Sb3+ atom to form distorted SeSr4Sb trigonal bipyramids that share a cornercorner with one SeSrSb5 octahedra, corners with four SeSr4Sb trigonal bipyramids, edges with four SeSrSb5 octahedra, and edges with four SeSr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the twelfth Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to two Sr2+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2As2Se8S(OF6)2 by Materials Project

(AsTe(Se2F3)2)2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four sulfur dioxide molecules and two AsTe(Se2F3)2 sheets oriented in the (0, 0, 1) direction. In each AsTe(Se2F3)2 sheet, there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three Se and two F1- atoms. There are a spread of Te–Se bond distances ranging from 2.61–2.64 Å. There are one shorter (3.01 Å) and one longer (3.11 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Te–Se bond distances ranging from 2.62–2.65 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to one Te4+ and one Se atom. The Se–Se bond length is 2.31 Å. In the second Se site, Se is bonded in a distorted T-shaped geometry to two Se and one F1- atom. The Se–Se bond length is 2.39 Å. The Se–F bond length is 2.99 Å. In the third Se site, Se is bonded in a 3-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–Se bond length is 2.32 Å. The Se–F bond length is 2.92 Å. In the fourth Se site, Se is bonded in a distorted water-like geometry to one Te4+ and one Se atom. The Se–Se bond length is 2.31 Å. In the fifth Se site, Se is bonded in a 2-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–Se bond length is 2.30 Å. The Se–F bond length is 3.15 Å. In the sixth Se site, Se is bonded in a 2-coordinate geometry to one Te4+ and one Se atom. In the seventh Se site, Se is bonded in a water-like geometry to two Se atoms. In the eighth Se site, Se is bonded in a 3-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–F bond length is 3.15 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se 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+, one Te4+, and one Se atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Tl4Se11 by Materials Project

Nb2Tl4Se11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.48–2.88 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.45–2.91 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to ten Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–4.03 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to eight Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.09–4.02 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.47 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.92 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Nb5+ and four Tl1+ atoms. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+ and three Tl1+ atoms. In the third Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Nb5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.39 Å. In the fourth Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to two Nb5+, two equivalent Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.41 Å. In the fifth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.39 Å. In the sixth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+, two Tl1+, and one Se+1.27- atom. In the seventh Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Nb5+, three Tl1+, and one Se+1.27- atom. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+, three Tl1+, and one Se+1.27- atom. In the ninth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+ and four Tl1+ atoms. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Nb5+ and four Tl1+ atoms. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 4-coordinate geometry to two Nb5+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4TeSe15 by Materials Project

Cs4TeSe15 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.28 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.32 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten Se+0.53- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.10 Å. Te4+ is bonded in a square co-planar geometry to four Se+0.53- atoms. There are two shorter (2.74 Å) and two longer (2.97 Å) Te–Se bond lengths. There are eight inequivalent Se+0.53- sites. In the first Se+0.53- site, Se+0.53- is bonded in a 5-coordinate geometry to three Cs1+ and two Se+0.53- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+0.53- site, Se+0.53- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two equivalent Se+0.53- atoms. Both Se–Se bond lengths are 2.39 Å. In the third Se+0.53- site, Se+0.53- is bonded in a 1-coordinate geometry to three Cs1+, one Te4+, and two Se+0.53- atoms. There are one shorter (2.38 Å) and one longer (3.45 Å) Se–Se bond lengths. In the fourth Se+0.53- site, Se+0.53- is bonded in a 6-coordinate geometry to four Cs1+ and two Se+0.53- atoms. The Se–Se bond length is 3.17 Å. In the fifth Se+0.53- site, Se+0.53- is bonded in a 3-coordinate geometry to two Cs1+ and two Se+0.53- atoms. The Se–Se bond length is 2.41 Å. In the sixth Se+0.53- site, Se+0.53- is bonded in a 1-coordinate geometry to two Cs1+, one Te4+, and two Se+0.53- atoms. The Se–Se bond length is 2.41 Å. In the seventh Se+0.53- site, Se+0.53- is bonded in a 4-coordinate geometry to two Cs1+ and two Se+0.53- atoms. In the eighth Se+0.53- site, Se+0.53- is bonded in a 3-coordinate geometry to two Cs1+ and three Se+0.53- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBiSe3 by Materials Project

SrBiSe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.15–3.42 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.13–3.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.11–3.69 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.14–3.61 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Bi–Se bond distances ranging from 2.76–3.35 Å. In the second Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–Se bond distances ranging from 2.71–3.43 Å. In the third Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–Se bond distances ranging from 2.80–3.19 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Bi–Se bond distances ranging from 2.70–3.38 Å. There are twelve inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to four Sr2+ and two Se+1.67- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Se–Se bond lengths. In the second Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Bi3+ atoms to form SeSrBi5 octahedra that share corners with two equivalent SeSrBi5 octahedra, corners with two SeSr2Bi3 trigonal bipyramids, edges with five SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and edges with two equivalent SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the third Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Bi3+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Bi3+ atoms to form distorted SeSrBi5 octahedra that share corners with two equivalent SeSrBi5 octahedra, a cornercorner with one SeSr4Bi square pyramid, corners with two equivalent SeSr2Bi3 trigonal bipyramids, edges with seven SeSrBi5 octahedra, and edges with five SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the fifth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share corners with two equivalent SeSr4Bi square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, edges with two equivalent SeSrBi5 octahedra, edges with three SeSr4Bi square pyramids, and edges with three SeSr2Bi3 trigonal bipyramids. In the sixth Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Bi3+ atoms to form SeSrBi5 octahedra that share corners with four SeSrBi5 octahedra, a cornercorner with one SeSr4Bi trigonal bipyramid, edges with eight SeSrBi5 octahedra, edges with two equivalent SeSr4Bi square pyramids, and edges with two equivalent SeSr4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the seventh Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to three Sr2+ and one Se+1.67- atom. In the eighth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi trigonal bipyramids that share a cornercorner with one SeSrBi5 octahedra, corners with two equivalent SeSr4Bi square pyramids, corners with two equivalent SeSr4Bi trigonal bipyramids, edges with two equivalent SeSrBi5 octahedra, an edgeedge with one SeSr4Bi square pyramid, and edges with five SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share a cornercorner with one SeSrBi5 octahedra, corners with two equivalent SeSr4Bi square pyramids, corners with four SeSr2Bi3 trigonal bipyramids, edges with four SeSrBi5 octahedra, edges with three SeSr4Bi square pyramids, and an edgeedge with one SeSr4Bi trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the tenth Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.67- atom. In the eleventh Se+1.67- site, Se+1.67- is bonded to two Sr2+ and three Bi3+ atoms to form distorted SeSr2Bi3 trigonal bipyramids that share corners with three SeSrBi5 octahedra, corners with three SeSr4Bi square pyramids, corners with two equivalent SeSr2Bi3 trigonal bipyramids, edges with three SeSrBi5 octahedra, edges with two equivalent SeSr4Bi square pyramids, and edges with two equivalent SeSr4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–49°. In the twelfth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi trigonal bipyramids that share a cornercorner with one SeSrBi5 octahedra, corners with two equivalent SeSr4Bi square pyramids, corners with two equivalent SeSr4Bi trigonal bipyramids, edges with four SeSrBi5 octahedra, an edgeedge with one SeSr4Bi square pyramid, and edges with three SeSr4Bi trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Ti2P6Se25 by Materials Project

Rb4Ti2P6Se25 crystallizes in the orthorhombic Fdd2 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 Se+1.68- atoms. There are a spread of Rb–Se bond distances ranging from 3.59–4.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.68- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–4.12 Å. Ti4+ is bonded to six Se+1.68- atoms to form TiSe6 octahedra that share edges with three PSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.56–2.60 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share a cornercorner with one PSe4 tetrahedra and an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.14–2.34 Å. In the second P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. In the third P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. There are thirteen inequivalent Se+1.68- sites. In the first Se+1.68- site, Se+1.68- is bonded in an L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second Se+1.68- site, Se+1.68- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the third Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to one Rb1+, one P5+, and one Se+1.68- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the fifth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the sixth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the seventh Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to two Rb1+ and one P5+ atom. In the eighth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the ninth Se+1.68- site, Se+1.68- is bonded in a distorted single-bond geometry to one P5+ and one Se+1.68- atom. The Se–Se bond length is 2.36 Å. In the tenth Se+1.68- site, Se+1.68- is bonded in an L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the eleventh Se+1.68- site, Se+1.68- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the twelfth Se+1.68- site, Se+1.68- is bonded in a distorted water-like geometry to two Se+1.68- atoms. In the thirteenth Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRe3Os3(Se4Cl3)2 by Materials Project

KRe3Os3(Se4Cl3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to six Cl1- atoms. There are one shorter (3.10 Å) and five longer (3.12 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.13 Å. In the third K1+ site, K1+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.14 Å. In the fourth K1+ site, K1+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.14 Å. There are twelve inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the second Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the third Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the fourth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the fifth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the sixth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the seventh Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.41 Å. In the eighth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to three Os, four Se2-, and one Cl1- atom. All Re–Os bond lengths are 2.65 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the ninth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to three Os, four Se2-, and one Cl1- atom. There are two shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the tenth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to three Os, four Se2-, and one Cl1- atom. All Re–Os bond lengths are 2.65 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the eleventh Re7+ site, Re7+ is bonded in a 5-coordinate geometry to three Os, four Se2-, and one Cl1- atom. All Re–Os bond lengths are 2.65 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.41 Å. In the twelfth Re7+ site, Re7+ is bonded in a 5-coordinate geometry to two Os, four Se2-, and one Cl1- atom. Both Re–Os bond lengths are 2.66 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–Cl bond length is 2.42 Å. There are twelve inequivalent Os sites. In the first Os site, Os is bonded in a 1-coordinate geometry to three Re7+, four Se2-, and one Cl1- atom. There are two shorter (2.51 Å) and two longer (2.53 Å) Os–Se bond lengths. The Os–Cl bond length is 2.41 Å. In the second Os site, Os is bonded in a 1-coordinate geometry to three Re7+, four Se2-, and one Cl1- atom. All Os–Se bond lengths are 2.52 Å. The Os–Cl bond length is 2.41 Å. In the third Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are one shorter (2.52 Å) and three longer (2.53 Å) Os–Se bond lengths. The Os–Cl bond length is 2.40 Å. In the fourth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.41 Å. In the fifth Os site, Os is bonded in a 1-coordinate geometry to three Re7+, 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 2.40 Å. In the sixth Os site, Os is bonded in a 1-coordinate geometry to three Re7+, four Se2-, and one Cl1- atom. There are three shorter (2.52 Å) and one longer (2.53 Å) Os–Se bond lengths. The Os–Cl bond length is 2.40 Å. In the seventh Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.40 Å. In the eighth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.41 Å. In the ninth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.40 Å. In the tenth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.40 Å. In the eleventh Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.40 Å. In the twelfth Os site, Os is bonded in a 1-coordinate geometry to two Re7+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.52–2.54 Å. The Os–Cl bond length is 2.41 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re7+ and one Os atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re7+ and one Os atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re7+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re7+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to one Re7+ and two Os atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re7+ and one Os atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.42 Å. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.42 Å. In the twenty-first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Re7+ and two Os atoms. In the twenty-second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re7+ and one Os atom. In the twenty-third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the twenty-fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the twenty-fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Os and one Cl1- atom. The Se–Cl bond length is 3.42 Å. In the twenty-sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Os and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the twenty-seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re7+ and two Os atoms. In the twenty-eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re7+ and two Os atoms. In the twenty-ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the thirtieth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re7+, two Os, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. In the thirty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. In the thirty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+, one Os, and one Cl1- atom. The Se–Cl bond length is 3.40 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Os, and one Se2- atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Os, and one Se2- atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Re7+ atom. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Os atom. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Re7+, and one Se2- atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb2Se11 by Materials Project

K3Nb2Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.18- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.75 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.18- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.91 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to ten Se+1.18- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.93 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.18- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–3.02 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.18- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–3.00 Å. There are eleven inequivalent Se+1.18- sites. In the first Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two equivalent K1+, one Nb5+, and one Se+1.18- atom. In the third Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to one K1+ and one Nb5+ atom. In the fourth Se+1.18- site, Se+1.18- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.41 Å. In the fifth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to one K1+, two Nb5+, and one Se+1.18- atom. In the sixth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb5+ atom. In the seventh Se+1.18- site, Se+1.18- is bonded to four K1+ and one Nb5+ atom to form distorted edge-sharing SeK4Nb square pyramids. In the eighth Se+1.18- site, Se+1.18- is bonded in a 5-coordinate geometry to two K1+, two Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.41 Å. In the ninth Se+1.18- site, Se+1.18- is bonded in a 2-coordinate geometry to two K1+, one Nb5+, and one Se+1.18- atom. In the tenth Se+1.18- site, Se+1.18- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the eleventh Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4(BSe)9 by Materials Project

Na4(BSe)9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se+0.11- atoms. There are a spread of Na–Se bond distances ranging from 2.84–3.58 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one B+0.33- and five Se+0.11- atoms. The Na–B bond length is 3.13 Å. There are a spread of Na–Se bond distances ranging from 3.01–3.37 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one B+0.33- and seven Se+0.11- atoms. The Na–B bond length is 3.25 Å. There are a spread of Na–Se bond distances ranging from 3.06–3.63 Å. In the fourth Na1+ site, Na1+ is bonded in a square pyramidal geometry to five Se+0.11- atoms. There are a spread of Na–Se bond distances ranging from 2.91–3.12 Å. There are nine inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. The B–Se bond length is 2.03 Å. In the second B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one Na1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.93–1.99 Å. In the third B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. The B–Se bond length is 2.01 Å. In the fourth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one Na1+ and three Se+0.11- atoms. There is one shorter (1.93 Å) and two longer (1.98 Å) B–Se bond length. In the fifth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is two shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the sixth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. Both B–B bond lengths are 1.77 Å. The B–Se bond length is 2.02 Å. In the seventh B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. The B–B bond length is 1.79 Å. The B–Se bond length is 2.01 Å. In the eighth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. The B–Se bond length is 2.01 Å. In the ninth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.94–2.00 Å. There are nine inequivalent Se+0.11- sites. In the first Se+0.11- site, Se+0.11- is bonded in a 5-coordinate geometry to four Na1+ and one B+0.33- atom. In the second Se+0.11- site, Se+0.11- is bonded in a 5-coordinate geometry to four Na1+ and one B+0.33- atom. In the third Se+0.11- site, Se+0.11- is bonded in a 4-coordinate geometry to two Na1+ and two B+0.33- atoms. In the fourth Se+0.11- site, Se+0.11- is bonded in a 5-coordinate geometry to four Na1+ and one B+0.33- atom. In the fifth Se+0.11- site, Se+0.11- is bonded in a 2-coordinate geometry to two Na1+ and two B+0.33- atoms. In the sixth Se+0.11- site, Se+0.11- is bonded in a 2-coordinate geometry to two Na1+ and two B+0.33- atoms. In the seventh Se+0.11- site, Se+0.11- is bonded in a 4-coordinate geometry to two Na1+ and two B+0.33- atoms. In the eighth Se+0.11- site, Se+0.11- is bonded in a 3-coordinate geometry to two Na1+ and two B+0.33- atoms. In the ninth Se+0.11- site, Se+0.11- is bonded in a 3-coordinate geometry to two equivalent Na1+ and two B+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti11Se4 by Materials Project

Ti11Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seventeen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to ten Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.79–2.90 Å. In the second Ti site, Ti is bonded in a distorted L-shaped geometry to one Ti and two equivalent Se atoms. Both Ti–Se bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.59–2.72 Å. In the fourth Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.52–2.63 Å. In the fifth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two Se atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Ti–Se bond lengths. In the sixth Ti site, Ti is bonded in a distorted single-bond geometry to two equivalent Ti and one Se atom. The Ti–Se bond length is 2.71 Å. In the seventh Ti site, Ti is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.69 Å. In the eighth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.63 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the ninth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.62 Å) and two longer (2.64 Å) Ti–Se bond lengths. In the tenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the eleventh Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are one shorter (2.56 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the twelfth Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.63 Å) and one longer (2.74 Å) Ti–Se bond lengths. In the thirteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Ti–Se bond lengths. In the fourteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Ti–Se bond lengths are 2.62 Å. In the fifteenth Ti site, Ti is bonded in a distorted linear geometry to two Se atoms. Both Ti–Se bond lengths are 2.66 Å. In the sixteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. All Ti–Se bond lengths are 2.61 Å. In the seventeenth Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.72 Å. There are six inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the third Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the fourth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the fifth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the sixth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4(BSe)9 by Materials Project

Rb4(BSe)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one B+0.33- and eight Se+0.11- atoms. The Rb–B bond length is 3.69 Å. There are a spread of Rb–Se bond distances ranging from 3.56–3.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+0.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.71 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+0.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.47–3.88 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+0.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.70–4.14 Å. There are nine inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.77–1.79 Å. The B–Se bond length is 2.01 Å. In the second B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is two shorter (1.78 Å) and two longer (1.80 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the third B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the fifth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. The B–B bond length is 1.78 Å. The B–Se bond length is 2.02 Å. In the sixth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. The B–Se bond length is 2.01 Å. In the seventh B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the eighth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one Rb1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the ninth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.91–2.00 Å. There are nine inequivalent Se+0.11- sites. In the first Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Rb1+ and two B+0.33- atoms. In the second Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Rb1+ and two B+0.33- atoms. In the third Se+0.11- site, Se+0.11- is bonded in a distorted L-shaped geometry to two Rb1+ and two B+0.33- atoms. In the fourth Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Rb1+ and two B+0.33- atoms. In the fifth Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Rb1+ and two B+0.33- atoms. In the sixth Se+0.11- site, Se+0.11- is bonded in a distorted L-shaped geometry to two Rb1+ and two B+0.33- atoms. In the seventh Se+0.11- site, Se+0.11- is bonded in a distorted single-bond geometry to five Rb1+ and one B+0.33- atom. In the eighth Se+0.11- site, Se+0.11- is bonded in a distorted single-bond geometry to five Rb1+ and one B+0.33- atom. In the ninth Se+0.11- site, Se+0.11- is bonded in a distorted single-bond geometry to five Rb1+ and one B+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2SnSe5 by Materials Project

Sr2SnSe5 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.60 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.15–3.41 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.17–3.42 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.18–3.41 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se+1.60- atoms to form distorted corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.60 Å. In the second Sn4+ site, Sn4+ is bonded to five Se+1.60- atoms to form SnSe5 square pyramids that share a cornercorner with one SnSe4 tetrahedra and an edgeedge with one SnSe5 square pyramid. There are a spread of Sn–Se bond distances ranging from 2.58–3.06 Å. There are twelve inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to three Sr2+ and one Sn4+ atom. In the second Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Se+1.60- atoms. Both Se–Se bond lengths are 2.45 Å. In the third Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.60- atom. In the fourth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Se+1.60- atoms. Both Se–Se bond lengths are 2.48 Å. In the fifth Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids. In the sixth Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn4+ atoms. In the seventh Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn4+ atoms. In the eighth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to three Sr2+ and two Sn4+ atoms. In the ninth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.60- atom. In the tenth Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids. In the eleventh Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids. In the twelfth Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(PSe2)3 by Materials Project

Rb2(PSe2)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–4.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.79–4.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–3.85 Å. There are six inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.32 Å) P–Se bond lengths. In the second P3+ site, P3+ is bonded in an L-shaped geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) P–Se bond lengths. In the third P3+ site, P3+ is bonded in an L-shaped geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) P–Se bond lengths. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the fifth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the sixth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.33 Å) P–Se bond lengths. There are twelve inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the second Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Rb1+ and one P3+ atom. In the third Se+1.83- site, Se+1.83- is bonded in a water-like geometry to two P3+ atoms. In the fourth Se+1.83- site, Se+1.83- is bonded in a water-like geometry to one Rb1+ and two P3+ atoms. In the fifth Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the sixth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the seventh Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Rb1+ and one P3+ atom. In the eighth Se+1.83- site, Se+1.83- is bonded in a distorted water-like geometry to two Rb1+ and two P3+ atoms. In the ninth Se+1.83- site, Se+1.83- is bonded in a 2-coordinate geometry to two Rb1+ and two P3+ atoms. In the tenth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the eleventh Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the twelfth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZrPSe6 by Materials Project

KZrPSe6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.70 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.85 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.96 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Zr–Se bond distances ranging from 2.71–2.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.67- atoms to form corner-sharing PSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.11–2.40 Å. In the second P5+ site, P5+ is bonded to four Se+1.67- atoms to form corner-sharing PSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.11–2.38 Å. There are twelve inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent P5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one K1+, two equivalent Zr4+, and one Se+1.67- atom. The Se–Se bond length is 2.38 Å. In the third Se+1.67- site, Se+1.67- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two equivalent Zr4+, and one P5+ atom. In the fourth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one K1+ and one P5+ atom. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one Se+1.67- atom. In the sixth Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to four K1+ and one Zr4+ atom. In the seventh Se+1.67- site, Se+1.67- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P5+ atom. In the eighth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to one K1+, two equivalent Zr4+, and one P5+ atom. In the ninth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one K1+, two equivalent Zr4+, and one Se+1.67- atom. The Se–Se bond length is 2.40 Å. In the tenth Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the eleventh Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ and one Se+1.67- atom. In the twelfth Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Se3 by Materials Project

Ti8Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.71 Å. In the third Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.67 Å) and one longer (2.71 Å) Ti–Se bond lengths. In the fourth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.55 Å) and one longer (2.63 Å) Ti–Se bond lengths. In the fifth Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.67 Å. In the sixth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.55 Å) and one longer (2.64 Å) Ti–Se bond lengths. In the seventh Ti site, Ti is bonded to four Se atoms to form distorted corner-sharing TiSe4 trigonal pyramids. There are a spread of Ti–Se bond distances ranging from 2.62–2.69 Å. In the eighth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ti–Se bond lengths. In the ninth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Ti–Se bond lengths are 2.62 Å. In the tenth Ti site, Ti is bonded in a linear geometry to two Se atoms. Both Ti–Se bond lengths are 2.64 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.64–2.93 Å. In the twelfth Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.64 Å) and one longer (2.73 Å) Ti–Se bond lengths. In the thirteenth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are one shorter (2.59 Å) and two longer (2.64 Å) Ti–Se bond lengths. In the fourteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ti–Se bond lengths. In the fifteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. All Ti–Se bond lengths are 2.64 Å. In the sixteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.64 Å) Ti–Se bond lengths. There are six inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the fourth Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the sixth Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4(BSe)9 by Materials Project

Cs4(BSe)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two B+0.33- and eight Se+0.11- atoms. There are one shorter (3.82 Å) and one longer (3.93 Å) Cs–B bond lengths. There are a spread of Cs–Se bond distances ranging from 3.71–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two B+0.33- and eight Se+0.11- atoms. There are one shorter (3.74 Å) and one longer (3.91 Å) Cs–B bond lengths. There are a spread of Cs–Se bond distances ranging from 3.68–4.05 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+0.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.11 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+0.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.86–4.32 Å. There are nine inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is three shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the second B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is two shorter (1.78 Å) and two longer (1.80 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the third B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the fifth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. The B–B bond length is 1.78 Å. The B–Se bond length is 2.02 Å. In the sixth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. The B–Se bond length is 2.01 Å. In the seventh B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one Cs1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the eighth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to two Cs1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–1.99 Å. In the ninth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one Cs1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. There are nine inequivalent Se+0.11- sites. In the first Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Cs1+ and two B+0.33- atoms. In the second Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Cs1+ and two B+0.33- atoms. In the third Se+0.11- site, Se+0.11- is bonded in a distorted L-shaped geometry to two Cs1+ and two B+0.33- atoms. In the fourth Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Cs1+ and two B+0.33- atoms. In the fifth Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to three Cs1+ and two B+0.33- atoms. In the sixth Se+0.11- site, Se+0.11- is bonded in a distorted water-like geometry to two Cs1+ and two B+0.33- atoms. In the seventh Se+0.11- site, Se+0.11- is bonded in a distorted single-bond geometry to six Cs1+ and one B+0.33- atom. In the eighth Se+0.11- site, Se+0.11- is bonded in a distorted single-bond geometry to five Cs1+ and one B+0.33- atom. In the ninth Se+0.11- site, Se+0.11- is bonded in a distorted single-bond geometry to five Cs1+ and one B+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Nb2Se11 by Materials Project

Cs3Nb2Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.18- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.18- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.18- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.18- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–3.04 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.18- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–3.10 Å. There are eleven inequivalent Se+1.18- sites. In the first Se+1.18- site, Se+1.18- is bonded in a distorted single-bond geometry to three Cs1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.18- site, Se+1.18- is bonded in a distorted single-bond geometry to four Cs1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.18- site, Se+1.18- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom. In the fifth Se+1.18- site, Se+1.18- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the sixth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two Nb5+, and one Se+1.18- atom. In the seventh Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the eighth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the ninth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two Nb5+, and one Se+1.18- atom. In the tenth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to three Cs1+, one Nb5+, and one Se+1.18- atom. In the eleventh Se+1.18- site, Se+1.18- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗