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DOE OSTI2020

Materials Data on Re3Te4Br3 by Materials Project

Re3Te4Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.72–2.76 Å. The Re–Br bond length is 2.57 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.76 Å. The Re–Br bond length is 2.55 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are two shorter (2.70 Å) and two longer (2.74 Å) Re–Te bond lengths. The Re–Br bond length is 2.54 Å. In the fourth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.75 Å. The Re–Br bond length is 2.58 Å. In the fifth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.74–2.76 Å. The Re–Br bond length is 2.56 Å. In the sixth Re+3.67+ site, Re+3.67+ is bonded to four Te2- and one Br1- atom to form distorted edge-sharing ReTe4Br square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. The Re–Br bond length is 2.57 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Re+3.67+ and six Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.72–4.21 Å. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.52 Å) and one longer (3.57 Å) Te–Br bond lengths. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.61 Å) and one longer (3.79 Å) Te–Br bond lengths. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+ and two Br1- atoms. There are one shorter (3.61 Å) and one longer (3.68 Å) Te–Br bond lengths. In the fifth Te2- site, Te2- is bonded in a 10-coordinate geometry to three Re+3.67+, one Te2-, and six Br1- atoms. The Te–Te bond length is 3.72 Å. There are a spread of Te–Br bond distances ranging from 3.67–3.92 Å. In the sixth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Re+3.67+, one Te2-, and five Br1- atoms. The Te–Te bond length is 3.67 Å. There are a spread of Te–Br bond distances ranging from 3.72–4.09 Å. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Re+3.67+, one Te2-, and one Br1- atom. The Te–Br bond length is 3.88 Å. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+3.67+, one Te2-, and two Br1- atoms. There are one shorter (3.60 Å) and one longer (3.68 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and six Te2- atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ and two Te2- atoms. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and six Te2- atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ and four Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Te4Cl5 by Materials Project

Re3Te4Cl5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to three Te2- and two Cl1- atoms to form distorted edge-sharing ReTe3Cl2 square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.74 Å. There are one shorter (2.41 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the second Re+4.33+ site, Re+4.33+ is bonded to three Te2- and two Cl1- atoms to form distorted edge-sharing ReTe3Cl2 square pyramids. There are one shorter (2.68 Å) and two longer (2.73 Å) Re–Te bond lengths. There are one shorter (2.38 Å) and one longer (2.54 Å) Re–Cl bond lengths. In the third Re+4.33+ site, Re+4.33+ is bonded to two Te2- and three Cl1- atoms to form distorted edge-sharing ReTe2Cl3 square pyramids. There are one shorter (2.68 Å) and one longer (2.69 Å) Re–Te bond lengths. There are one shorter (2.38 Å) and two longer (2.52 Å) Re–Cl bond lengths. In the fourth Re+4.33+ site, Re+4.33+ is bonded to two Te2- and three Cl1- atoms to form distorted edge-sharing ReTe2Cl3 square pyramids. Both Re–Te bond lengths are 2.69 Å. There are one shorter (2.37 Å) and two longer (2.53 Å) Re–Cl bond lengths. In the fifth Re+4.33+ site, Re+4.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.66–2.75 Å. In the sixth Re+4.33+ site, Re+4.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.69–2.74 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.65–4.24 Å. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re+4.33+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.22 Å. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–3.98 Å. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Re+4.33+ and two Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Te–Cl bond lengths. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and one Cl1- atom. The Te–Cl bond length is 3.75 Å. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Re+4.33+ and two Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Te–Cl bond lengths. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.68–4.08 Å. In the eighth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re+4.33+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+4.33+ and five Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to three Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+4.33+ and two Te2- atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two Te2- atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re+4.33+ and three Te2- atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to three Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re+4.33+ and one Te2- atom. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf21Re25 by Materials Project

Hf21Re25 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Re atoms. There are two shorter (2.88 Å) and two longer (2.94 Å) Hf–Re bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one Hf and seven Re atoms. The Hf–Hf bond length is 3.10 Å. There are a spread of Hf–Re bond distances ranging from 2.90–3.07 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Re atoms. There are two shorter (3.19 Å) and one longer (3.22 Å) Hf–Hf bond lengths. There are a spread of Hf–Re bond distances ranging from 3.03–3.19 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to eight Re atoms. There are a spread of Hf–Re bond distances ranging from 2.93–3.27 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Hf and six Re atoms to form ReHf6Re6 cuboctahedra that share corners with sixteen ReHf6Re6 cuboctahedra, edges with six ReHf7Re5 cuboctahedra, and faces with eighteen ReHf6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.74 Å. In the second Re site, Re is bonded to seven Hf and five Re atoms to form a mixture of face, edge, and corner-sharing ReHf7Re5 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.65–2.70 Å. In the third Re site, Re is bonded to eight Hf and four Re atoms to form ReHf8Re4 cuboctahedra that share corners with eight ReHf7Re5 cuboctahedra, edges with two equivalent ReHf8Re4 cuboctahedra, and faces with fourteen ReHf7Re5 cuboctahedra. Both Re–Re bond lengths are 2.67 Å. In the fourth Re site, Re is bonded to seven Hf and five Re atoms to form ReHf7Re5 cuboctahedra that share corners with thirteen ReHf6Re6 cuboctahedra, edges with five ReHf7Re5 cuboctahedra, and faces with seventeen ReHf6Re6 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.63 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to seven Hf and five Re atoms to form a mixture of distorted face, edge, and corner-sharing ReHf7Re5 cuboctahedra. The Re–Re bond length is 2.60 Å. In the sixth Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form ReHf6Re6 cuboctahedra that share corners with twelve equivalent ReHf7Re5 cuboctahedra, edges with six equivalent ReHf7Re5 cuboctahedra, and faces with twenty ReHf6Re6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Re6Se8O11 by Materials Project

K4Re6Se8O11 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 a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.89 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.09 Å. In the third K1+ site, K1+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.01 Å. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.04 Å. There are six inequivalent Re+5.67+ sites. In the first Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.55–2.64 Å. The Re–O bond length is 1.75 Å. In the second Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.68 Å. The Re–O bond length is 1.76 Å. In the third Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are two shorter (2.53 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–O bond length is 1.83 Å. In the fourth Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.51–2.56 Å. The Re–O bond length is 1.78 Å. In the fifth Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.51–2.55 Å. The Re–O bond length is 1.78 Å. In the sixth Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.53–2.61 Å. The Re–O bond length is 1.81 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+5.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+5.67+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+5.67+ and one O2- atom. The Se–O bond length is 3.27 Å. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+5.67+ and one O2- atom. The Se–O bond length is 3.32 Å. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+5.67+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 2.64–3.42 Å. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one O2- atom. The Se–O bond length is 2.07 Å. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two Se2- atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, two Se2-, and one O2- atom. The O–O bond length is 1.37 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Se2- atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Re+5.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Re+5.67+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Re+5.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Re+5.67+, and one Se2- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Se2-, and one O2- 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 Zr21Re25 by Materials Project

Zr21Re25 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Re atoms. There are a spread of Zr–Zr bond distances ranging from 3.11–3.26 Å. There are a spread of Zr–Re bond distances ranging from 3.05–3.21 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Re atoms. There are two shorter (2.90 Å) and two longer (2.99 Å) Zr–Re bond lengths. In the third Zr site, Zr is bonded in a 7-coordinate geometry to one Zr and seven Re atoms. There are a spread of Zr–Re bond distances ranging from 2.95–3.09 Å. In the fourth Zr site, Zr is bonded in a 7-coordinate geometry to eight Re atoms. There are a spread of Zr–Re bond distances ranging from 2.97–3.28 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to seven Zr and five Re atoms to form ReZr7Re5 cuboctahedra that share corners with thirteen ReZr7Re5 cuboctahedra, edges with five ReZr6Re6 cuboctahedra, and faces with seventeen ReZr7Re5 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.62–2.68 Å. In the second Re site, Re is bonded to eight Zr and four Re atoms to form ReZr8Re4 cuboctahedra that share corners with eight ReZr7Re5 cuboctahedra, edges with two equivalent ReZr8Re4 cuboctahedra, and faces with fourteen ReZr7Re5 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.72 Å) Re–Re bond lengths. In the third Re site, Re is bonded to six equivalent Zr and six Re atoms to form a mixture of edge, face, and corner-sharing ReZr6Re6 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.73 Å) Re–Re bond lengths. In the fourth Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form ReZr6Re6 cuboctahedra that share corners with twelve equivalent ReZr7Re5 cuboctahedra, edges with six equivalent ReZr7Re5 cuboctahedra, and faces with twenty ReZr6Re6 cuboctahedra. In the fifth Re site, Re is bonded to seven Zr and five Re atoms to form a mixture of distorted edge, face, and corner-sharing ReZr7Re5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.68 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded to seven Zr and five Re atoms to form ReZr7Re5 cuboctahedra that share corners with eight ReZr7Re5 cuboctahedra, edges with four ReZr6Re6 cuboctahedra, and faces with sixteen ReZr7Re5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3PbS6 by Materials Project

Re3PbS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.45 Å. In the fourth Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. In the fifth Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.48 Å. In the sixth Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.53 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.69 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.67–3.48 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Re+3.33+ and two Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Re+3.33+ and two Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Re+3.33+ and two Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Re+3.33+ and one Pb2+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and two Pb2+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3PbSe6 by Materials Project

Re3PbSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.64 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the fourth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.62 Å. In the fifth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. In the sixth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.60 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.78–3.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.91–3.63 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re+3.33+ and two Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Re+3.33+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Re+3.33+ and two Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re+3.33+ and two Pb2+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ReO5)2 by Materials Project

Ca(ReO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.60 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.81 Å. In the fourth Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.81 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Ca and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Ca and one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one Re atom. In the fourth O site, O is bonded in a water-like geometry to two Ca atoms. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the eleventh O site, O is bonded in a linear geometry to one Ca and one Re atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a linear geometry to one Ca and one Re atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Re atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Re atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Re atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the twentieth O site, O is bonded in a water-like geometry to two Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaRe2O9 by Materials Project

BaRe2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.26 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.27 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. All Re–O bond lengths are 1.75 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. In the fourth Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one Re atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Re atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Ba atoms. In the thirteenth O site, O is bonded in a water-like geometry to two Ba atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Re atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(Re2Si3)4 by Materials Project

Sc5(Re2Si3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.82–3.15 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.94 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.79–3.03 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.70–2.90 Å. There are six inequivalent Re+3.12+ sites. In the first Re+3.12+ site, Re+3.12+ is bonded in a 7-coordinate geometry to seven Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.39–2.76 Å. In the second Re+3.12+ site, Re+3.12+ is bonded in a distorted hexagonal planar geometry to six Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.48–2.56 Å. In the third Re+3.12+ site, Re+3.12+ is bonded in a 7-coordinate geometry to seven Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.51–2.88 Å. In the fourth Re+3.12+ site, Re+3.12+ is bonded to six Si+3.33- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Re–Si bond distances ranging from 2.47–2.55 Å. In the fifth Re+3.12+ site, Re+3.12+ is bonded to six Si+3.33- atoms to form distorted corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Re–Si bond distances ranging from 2.43–2.66 Å. In the sixth Re+3.12+ site, Re+3.12+ is bonded in a 6-coordinate geometry to six Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. There are nine inequivalent Si+3.33- sites. In the first Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.63 Å. In the second Si+3.33- site, Si+3.33- is bonded in a 3-coordinate geometry to three Sc3+, four Re+3.12+, and four Si+3.33- atoms. There are a spread of Si–Si bond distances ranging from 2.75–2.79 Å. In the third Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two Si+3.33- atoms. The Si–Si bond length is 2.54 Å. In the fourth Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to three Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.54 Å. In the fifth Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two Si+3.33- atoms. The Si–Si bond length is 2.78 Å. In the sixth Si+3.33- site, Si+3.33- is bonded in a 1-coordinate geometry to three Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. In the seventh Si+3.33- site, Si+3.33- is bonded in a 11-coordinate geometry to two equivalent Sc3+, five Re+3.12+, and four Si+3.33- atoms. Both Si–Si bond lengths are 2.89 Å. In the eighth Si+3.33- site, Si+3.33- is bonded in a 1-coordinate geometry to three Sc3+, four Re+3.12+, and three Si+3.33- atoms. The Si–Si bond length is 2.50 Å. In the ninth Si+3.33- site, Si+3.33- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+3.12+, and one Si+3.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScRe2Si3 by Materials Project

ScRe2Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.08 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–3.04 Å. There are six inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Re–Si bond distances ranging from 2.46–2.59 Å. In the second Re+4.50+ site, Re+4.50+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.61 Å. In the third Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. In the fourth Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.43–2.69 Å. In the fifth Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.39–2.60 Å. In the sixth Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.41–2.59 Å. There are nine inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+4.50+, and one Si4- atom. The Si–Si bond length is 2.75 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+4.50+, and one Si4- atom. The Si–Si bond length is 2.71 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.64 Å. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.63 Å. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and three Si4- atoms. Both Si–Si bond lengths are 2.62 Å. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to three Sc3+, four Re+4.50+, and three Si4- atoms. There are one shorter (2.61 Å) and one longer (2.86 Å) Si–Si bond lengths. In the eighth Si4- site, Si4- is bonded in a 9-coordinate geometry to three Sc3+, four Re+4.50+, and two Si4- atoms. In the ninth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and three Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(Re2Si)2 by Materials Project

Th(Re2Si)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th is bonded in a 7-coordinate geometry to ten Re and seven Si atoms. There are a spread of Th–Re bond distances ranging from 3.29–3.52 Å. There are a spread of Th–Si bond distances ranging from 3.12–3.18 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to two equivalent Th, eight Re, and two equivalent Si atoms. There are a spread of Re–Re bond distances ranging from 2.62–2.98 Å. Both Re–Si bond lengths are 2.52 Å. In the second Re site, Re is bonded in a 12-coordinate geometry to three equivalent Th, six Re, and three Si atoms. There are a spread of Re–Re bond distances ranging from 2.61–2.77 Å. There are one shorter (2.49 Å) and two longer (2.60 Å) Re–Si bond lengths. In the third Re site, Re is bonded in a 12-coordinate geometry to two equivalent Th, eight Re, and three Si atoms. There are one shorter (2.73 Å) and two longer (2.90 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.48–3.04 Å. In the fourth Re site, Re is bonded to three equivalent Th, six Re, and three equivalent Si atoms to form distorted face-sharing ReTh3Re6Si3 cuboctahedra. There are one shorter (2.46 Å) and two longer (2.54 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Th, five Re, and one Si atom. The Si–Si bond length is 2.61 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Th and six Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Re2Si)2 by Materials Project

Nd(Re2Si)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to ten Re and seven Si atoms. There are a spread of Nd–Re bond distances ranging from 3.32–3.48 Å. There are a spread of Nd–Si bond distances ranging from 3.10–3.20 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded to two equivalent Nd, eight Re, and two equivalent Si atoms to form distorted ReNd2Re8Si2 cuboctahedra that share corners with five equivalent ReNd3Re6Si3 cuboctahedra, edges with seven ReNd2Re8Si2 cuboctahedra, and faces with five ReNd2Re8Si2 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.59–2.98 Å. Both Re–Si bond lengths are 2.55 Å. In the second Re site, Re is bonded in a 12-coordinate geometry to three equivalent Nd, six Re, and three Si atoms. There are a spread of Re–Re bond distances ranging from 2.60–2.79 Å. There are one shorter (2.50 Å) and two longer (2.58 Å) Re–Si bond lengths. In the third Re site, Re is bonded in a 12-coordinate geometry to two equivalent Nd, eight Re, and three Si atoms. There are one shorter (2.74 Å) and two longer (2.86 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.48–3.07 Å. In the fourth Re site, Re is bonded to three equivalent Nd, six Re, and three equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing ReNd3Re6Si3 cuboctahedra. There are one shorter (2.45 Å) and two longer (2.57 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Nd, five Re, and one Si atom. The Si–Si bond length is 2.65 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Nd and six Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Si by Materials Project

Re2Si crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Re sites. In the first Re site, Re is bonded in a 11-coordinate geometry to eight Re and three Si atoms. There are a spread of Re–Re bond distances ranging from 2.65–2.89 Å. There are a spread of Re–Si bond distances ranging from 2.54–2.82 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to six Re and four Si atoms. There are a spread of Re–Re bond distances ranging from 2.56–2.76 Å. There are a spread of Re–Si bond distances ranging from 2.50–2.83 Å. In the third Re site, Re is bonded in a 11-coordinate geometry to six Re and five Si atoms. There are one shorter (2.65 Å) and two longer (2.81 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.42–3.03 Å. In the fourth Re site, Re is bonded in a 10-coordinate geometry to six Re and four Si atoms. There are a spread of Re–Si bond distances ranging from 2.48–2.67 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Re and one Si atom. The Si–Si bond length is 2.81 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Re and two Si atoms. The Si–Si bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnRe3B2 by Materials Project

Re3MnB2 is Khatyrkite-derived structured and crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded in a 7-coordinate geometry to one Re, two equivalent Mn, and four B atoms. The Re–Re bond length is 2.62 Å. Both Re–Mn bond lengths are 2.58 Å. There are two shorter (2.33 Å) and two longer (2.35 Å) Re–B bond lengths. In the second Re site, Re is bonded in a 4-coordinate geometry to six Mn and four B atoms. There are four shorter (2.90 Å) and two longer (2.91 Å) Re–Mn bond lengths. All Re–B bond lengths are 2.29 Å. In the third Re site, Re is bonded in a 4-coordinate geometry to two Mn and four B atoms. Both Re–Mn bond lengths are 2.86 Å. There are two shorter (2.35 Å) and two longer (2.36 Å) Re–B bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to ten Re, one Mn, and four B atoms. The Mn–Mn bond length is 2.56 Å. There are two shorter (2.32 Å) and two longer (2.34 Å) Mn–B bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to ten Re, one Mn, and four B atoms. There are two shorter (2.58 Å) and two longer (2.86 Å) Mn–Re bond lengths. There are two shorter (2.32 Å) and two longer (2.34 Å) Mn–B bond lengths. In the third Mn site, Mn is bonded in a 6-coordinate geometry to ten Re, one Mn, and four B atoms. There are a spread of Mn–Re bond distances ranging from 2.58–2.91 Å. The Mn–Mn bond length is 2.56 Å. There are two shorter (2.32 Å) and two longer (2.34 Å) Mn–B bond lengths. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to ten Re, one Mn, and four B atoms. There are a spread of Mn–Re bond distances ranging from 2.58–2.91 Å. There are two shorter (2.32 Å) and two longer (2.34 Å) Mn–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 10-coordinate geometry to six Re, two equivalent Mn, and two equivalent B atoms. Both B–B bond lengths are 2.26 Å. In the second B site, B is bonded in a 10-coordinate geometry to six Re, two equivalent Mn, and two equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se2Cl5 by Materials Project

Re6Se3Cl11Re6Se5Cl9 is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Re6Se3Cl11 cluster and one Re6Se5Cl9 cluster. In the Re6Se3Cl11 cluster, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to one Se2- and four Cl1- atoms to form edge-sharing ReSeCl4 square pyramids. The Re–Se bond length is 2.50 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.54 Å. In the second Re3+ site, Re3+ is bonded to one Se2- and four Cl1- atoms to form edge-sharing ReSeCl4 square pyramids. The Re–Se bond length is 2.51 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.53 Å. In the third Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.56 Å. There are a spread of Re–Cl bond distances ranging from 2.34–2.48 Å. In the fourth Re3+ site, Re3+ is bonded to one Se2- and four Cl1- atoms to form edge-sharing ReSeCl4 square pyramids. The Re–Se bond length is 2.51 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.53 Å. In the fifth Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. There are one shorter (2.55 Å) and one longer (2.56 Å) Re–Se bond lengths. There are one shorter (2.33 Å) and two longer (2.47 Å) Re–Cl bond lengths. In the sixth Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are one shorter (2.34 Å) and two longer (2.47 Å) Re–Cl bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the Re6Se5Cl9 cluster, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.51 Å. There are a spread of Re–Cl bond distances ranging from 2.37–2.54 Å. In the second Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. There are a spread of Re–Cl bond distances ranging from 2.36–2.55 Å. In the third Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are a spread of Re–Cl bond distances ranging from 2.39–2.46 Å. In the fourth Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are one shorter (2.50 Å) and two longer (2.55 Å) Re–Se bond lengths. There are one shorter (2.39 Å) and one longer (2.54 Å) Re–Cl bond lengths. In the fifth Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are one shorter (2.50 Å) and two longer (2.55 Å) Re–Se bond lengths. There are one shorter (2.37 Å) and one longer (2.54 Å) Re–Cl bond lengths. In the sixth Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.51–2.55 Å. There are one shorter (2.39 Å) and one longer (2.54 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VRe11B4 by Materials Project

VRe11B4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two VRe11B4 sheets oriented in the (0, 1, 0) direction. V is bonded in a 2-coordinate geometry to four equivalent Re and two equivalent B atoms. All V–Re bond lengths are 2.73 Å. Both V–B bond lengths are 2.22 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.26 Å) and one longer (2.56 Å) Re–B bond lengths. In the second Re site, Re is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.26 Å) and one longer (2.58 Å) Re–B bond lengths. In the third Re site, Re is bonded in a 2-coordinate geometry to two equivalent V and three B atoms. There are two shorter (2.28 Å) and one longer (2.46 Å) Re–B bond lengths. In the fourth Re site, Re is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.24 Å) and one longer (2.58 Å) Re–B bond lengths. In the fifth Re site, Re is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Re–B bond lengths are 2.22 Å. In the sixth Re site, Re is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Re–B bond lengths are 2.24 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 2-coordinate geometry to two equivalent V and six Re atoms. In the second B site, B is bonded in a 6-coordinate geometry to eight Re atoms. In the third B site, B is bonded in a 6-coordinate geometry to eight Re atoms.

36 MATERIALS SCIENCE↗