Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Se”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on Rb2BaNb2Se11 by Materials Project

Rb2BaNb2Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to ten Se+1.27- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.80 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.59 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.27- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–2.98 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.27- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–2.92 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.44 Å. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two Rb1+, one Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.44 Å. In the third Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.27- atom. In the fourth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. In the fifth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two Rb1+, one Ba2+, and one Nb5+ atom. In the sixth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to three Rb1+, one Ba2+, and one Nb5+ atom. In the seventh Se+1.27- site, Se+1.27- is bonded in a distorted L-shaped geometry to two Rb1+ and two Nb5+ atoms. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the ninth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.99 Å. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+ and one Nb5+ atom. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+, one Ba2+, two Nb5+, and two Se+1.27- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Ti6AgSe27 by Materials Project

Rb5Ti6AgSe27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Rb–Se bond distances ranging from 3.72–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–Se bond distances ranging from 2.54–2.80 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.76 Å. Ag1+ is bonded to six Se+1.11- atoms to form AgSe6 octahedra that share corners with six TiSe7 pentagonal bipyramids. There are three shorter (2.88 Å) and three longer (2.91 Å) Ag–Se bond lengths. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Rb1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Rb1+, two Ti4+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Ag1+, and one Se+1.11- atom. The Se–Se bond length is 2.41 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Rb1+, one Ti4+, one Ag1+, and one Se+1.11- atom. In the sixth Se+1.11- site, Se+1.11- is bonded to four Rb1+ and two Ti4+ atoms to form distorted face-sharing SeRb4Ti2 octahedra. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Rb1+, two Ti4+, and one Se+1.11- atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Rb1+, one Ti4+, and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to two Rb1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Pr2Se3)4 by Materials Project

Ca(Pr2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.01–3.24 Å. There are eight inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.23 Å. In the second Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the third Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.22 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.23 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.22 Å. In the seventh Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.22 Å. In the eighth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.21 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Pr atoms to form distorted SeCaPr5 octahedra that share corners with fifteen SeCaPr5 octahedra, edges with six SeCaPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the third Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the sixth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with fifteen SeCaPr5 octahedra, edges with six SeCaPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the eleventh Se site, Se is bonded to one Ca and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeCaPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Ce2Se3)4 by Materials Project

Ca(Ce2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.19 Å. There are eight inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. In the second Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the third Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the fourth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.16 Å. In the fifth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are four shorter (3.00 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the sixth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the seventh Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six CeSe8 hexagonal bipyramids. There are four shorter (3.01 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the eighth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Ce atoms to form distorted SeCaCe5 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the sixth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Ce atoms to form distorted SeCe6 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Tl4Se11 by Materials Project

Ta2Tl4Se11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.45–2.87 Å. In the second Ta5+ site, Ta5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.47–2.85 Å. There are four inequivalent Tl1+ sites. In the first 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 3.09–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.54 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–3.37 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.73 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 Ta5+ and four Tl1+ atoms. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and four Tl1+ atoms. In the third Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and two Tl1+ atoms. In the fourth Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Tl1+ atoms. In the fifth Se+1.27- site, Se+1.27- is bonded in a 4-coordinate geometry to two Ta5+ and two Tl1+ atoms. In the sixth Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Ta5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.40 Å. In the seventh Se+1.27- site, Se+1.27- is bonded in a distorted single-bond geometry to one Ta5+ 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 Ta5+, two equivalent Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.41 Å. In the ninth Se+1.27- site, Se+1.27- is bonded in a distorted single-bond geometry to one Ta5+ and three Tl1+ atoms. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and two Tl1+ atoms. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to two Ta5+, two equivalent Tl1+, and one Se+1.27- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb2AsSe11 by Materials Project

K3Nb2AsSe11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to ten Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.33–4.07 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.75 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.45- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.83 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.37–2.95 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.45- atoms to form distorted face-sharing NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.38–2.90 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se+1.45- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.48 Å. There are eleven inequivalent Se+1.45- sites. In the first Se+1.45- site, Se+1.45- is bonded in a distorted L-shaped geometry to three K1+, one Nb5+, and one As3+ atom. In the second Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the third Se+1.45- site, Se+1.45- is bonded in an L-shaped geometry to one K1+, one Nb5+, and one As3+ atom. In the fourth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.39 Å. In the fifth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, one Nb5+, and one Se+1.45- atom. The Se–Se bond length is 2.40 Å. In the sixth Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom. In the seventh Se+1.45- site, Se+1.45- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom. In the eighth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to three K1+ and two Nb5+ atoms. In the ninth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to one K1+, two Nb5+, and one Se+1.45- atom. In the tenth Se+1.45- site, Se+1.45- is bonded in a 2-coordinate geometry to two K1+, two Nb5+, and one Se+1.45- atom. In the eleventh Se+1.45- site, Se+1.45- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb5+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Se10Br3 by Materials Project

Nb3Se10Br3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Nb3Se10Br3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.58–2.74 Å. Both Nb–Br bond lengths are 2.73 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.20- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.72 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.59–2.74 Å. There are one shorter (2.73 Å) and one longer (2.74 Å) Nb–Br bond lengths. There are twelve inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Se bond length is 2.39 Å. The Se–Br bond length is 3.14 Å. In the third Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the seventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Se bond length is 2.39 Å. The Se–Br bond length is 3.14 Å. In the ninth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the tenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eleventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. In the twelfth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗