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DOE OSTI2020

Materials Data on Sb2Cl7O6 by Materials Project

Sb2O6Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight Sb2O6Cl7 clusters. In four of the Sb2O6Cl7 clusters, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.26 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. In the second Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.29 Å. All Sb–Cl bond lengths are 2.34 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a water-like geometry to two Sb atoms. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.52 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.53 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two SbCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In four of the Sb2O6Cl7 clusters, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.28 Å. All Sb–Cl bond lengths are 2.34 Å. In the second Sb site, Sb is bonded to three O and three Cl atoms to form SbCl3O3 octahedra that share a cornercorner with one ClO4 tetrahedra and an edgeedge with one SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.27 Å. There are two shorter (2.34 Å) and one longer (2.35 Å) Sb–Cl bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a water-like geometry to two Sb atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Cl atom. The O–Cl bond length is 1.52 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two SbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi(ClO4)5 by Materials Project

Rb2Bi(O4Cl)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.56 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.44 Å. Bi is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.85 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.51 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the eighth O site, O is bonded in a water-like geometry to one Bi and one Cl atom. The O–Cl bond length is 1.52 Å. In the ninth O site, O is bonded in a single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.47 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.48 Å. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Bi and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.47 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.56 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Bi and one Cl atom. The O–Cl bond length is 1.47 Å. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.54 Å. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fifth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeP4(ClO)13 by Materials Project

CeP4(OCl)13 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CeP4(OCl)13 clusters. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.69 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. In the second P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. In the third P site, P is bonded in a tetrahedral geometry to two O and two Cl atoms. Both P–O bond lengths are 1.50 Å. There are one shorter (2.02 Å) and one longer (2.04 Å) P–Cl bond lengths. In the fourth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There are two shorter (1.99 Å) and one longer (2.01 Å) P–Cl bond lengths. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fifth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.50 Å. In the sixth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.49 Å. In the seventh O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.50 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the eleventh O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.49 Å. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. There are thirteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one P atom. In the second Cl site, Cl is bonded in a single-bond geometry to one P atom. In the third Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the sixth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the seventh Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the eighth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eleventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the thirteenth Cl site, Cl is bonded in a single-bond geometry to one P 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 LiZn(ClO)3 by Materials Project

LiZn(OCl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two O and two Cl atoms. There are one shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. There are one shorter (2.39 Å) and one longer (2.65 Å) Li–Cl bond lengths. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to two O and two Cl atoms. There are one shorter (2.02 Å) and one longer (2.05 Å) Li–O bond lengths. There are one shorter (2.46 Å) and one longer (2.54 Å) Li–Cl bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. The Li–Cl bond length is 2.52 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to two O and two Cl atoms. There is one shorter (1.90 Å) and one longer (1.99 Å) Li–O bond length. There are one shorter (2.45 Å) and one longer (2.71 Å) Li–Cl bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.37 Å. In the second Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.35 Å. In the third Zn site, Zn is bonded to four Cl atoms to form distorted corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.23–2.41 Å. In the fourth Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.18–2.48 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.37 Å) O–O bond length. In the second O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.38 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one O and one Cl atom. The O–Cl bond length is 2.42 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.27 Å. The O–Cl bond length is 2.34 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one Cl atom. The O–Cl bond length is 1.66 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one Li and two Zn atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to one Li and one Zn atom. In the sixth Cl site, Cl is bonded in a distorted L-shaped geometry to one Zn and one O atom. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two Li and one Zn atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Zn and one O atom. In the ninth Cl site, Cl is bonded in a distorted L-shaped geometry to one Zn and one O atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the eleventh Cl site, Cl is bonded in a distorted trigonal pyramidal geometry to three Li and one Zn atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(ClO4)4 by Materials Project

Ce(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Ce(O4Cl)4 clusters. Ce is bonded to eight O atoms to form distorted CeO8 hexagonal bipyramids that share edges with four ClO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.37–2.42 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.52 Å. In the second O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.53 Å. In the third O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.52 Å. In the sixth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.53 Å. In the seventh O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.53 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the ninth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.52 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one CeO8 hexagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one CeO8 hexagonal bipyramid. In the third Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one CeO8 hexagonal bipyramid. In the fourth Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one CeO8 hexagonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH6Cl2O11 by Materials Project

SrH6O11Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.93 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the ninth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the eleventh O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Sr and two H atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the twenty-first O site, O is bonded in a linear geometry to one Sr and one Cl atom. The O–Cl bond length is 1.47 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(ClO4)4 by Materials Project

Hf(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Hf(O4Cl)4 clusters. Hf is bonded to eight O atoms to form distorted HfO8 hexagonal bipyramids that share edges with four ClO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.19–2.22 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.55 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.41 Å. In the ninth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the tenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the eleventh O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the third Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the fourth Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17SrSm12Cl68 by Materials Project

Ba17SrSm12Cl68 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Ba–Cl bond lengths are 3.15 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.59 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.58 Å. Sr is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Sr–Cl bond lengths are 3.05 Å. There are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Sm–Cl bond distances ranging from 2.80–2.94 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Sm–Cl bond distances ranging from 2.79–2.93 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to eight Cl atoms. There are four shorter (2.86 Å) and four longer (2.89 Å) Sm–Cl bond lengths. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Cl atoms. There are four shorter (2.86 Å) and four longer (2.87 Å) Sm–Cl bond lengths. There are eleven inequivalent Cl sites. In the first Cl site, Cl is bonded to three Ba and one Sm atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the second Cl site, Cl is bonded to three Ba and one Sm atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the third Cl site, Cl is bonded to four Ba atoms to form ClBa4 tetrahedra that share corners with twelve ClBa3Sm tetrahedra and edges with six ClBa2Sm2 tetrahedra. In the fourth Cl site, Cl is bonded to three Ba and one Sm atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the fifth Cl site, Cl is bonded to two equivalent Ba, one Sr, and one Sm atom to form a mixture of edge and corner-sharing ClBa2SrSm tetrahedra. In the sixth Cl site, Cl is bonded to two equivalent Ba and two equivalent Sm atoms to form ClBa2Sm2 tetrahedra that share corners with ten ClBa3Sm tetrahedra and edges with four ClBa4 tetrahedra. In the seventh Cl site, Cl is bonded to two equivalent Ba and two equivalent Sm atoms to form ClBa2Sm2 tetrahedra that share corners with ten ClBa3Sm tetrahedra and edges with four ClBa4 tetrahedra. In the eighth Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Ba and two Sm atoms. In the ninth Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Ba and two Sm atoms. In the tenth Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Sm atoms. In the eleventh Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgN(ClO2)3 by Materials Project

MgN(O2Cl)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgN(O2Cl)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.46 Å. In the second Mg site, Mg is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.21 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted L-shaped geometry to two Cl atoms. There is one shorter (1.49 Å) and one longer (2.30 Å) N–Cl bond length. In the second N site, N is bonded in a single-bond geometry to one Cl atom. The N–Cl bond length is 1.49 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.50 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.50 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.57 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.51 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.61 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.55 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to one N and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the third Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one N and two O atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to one N and two O atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to two O atoms. In the sixth Cl site, Cl is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(ClO4)4 by Materials Project

Zr(O4Cl)4 is alpha oxygen structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Zr(O4Cl)4 clusters. Zr is bonded to eight O atoms to form distorted ZrO8 hexagonal bipyramids that share edges with four ClO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.21–2.26 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. In the third O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the ninth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. In the tenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the eleventh O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.54 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fifteenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.53 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid. In the third Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid. In the fourth Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one ZrO8 hexagonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Cl11 by Materials Project

Dy5Cl11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded to seven Cl atoms to form a mixture of distorted edge and corner-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.69–2.94 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.65–3.05 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.63–2.97 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.64–3.09 Å. In the fifth Dy site, Dy is bonded to seven Cl atoms to form a mixture of distorted edge and corner-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.68–2.86 Å. In the sixth Dy site, Dy is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.64–3.00 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded to four Dy atoms to form a mixture of edge and corner-sharing ClDy4 tetrahedra. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Dy atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Dy atoms. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to two Dy atoms. In the fifth Cl site, Cl is bonded in a 3-coordinate geometry to three Dy atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Dy atoms. In the seventh Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Dy atoms. In the eighth Cl site, Cl is bonded to four Dy atoms to form a mixture of distorted edge and corner-sharing ClDy4 tetrahedra. In the ninth Cl site, Cl is bonded in a trigonal planar geometry to three Dy atoms. In the tenth Cl site, Cl is bonded in a bent 120 degrees geometry to two Dy atoms. In the eleventh Cl site, Cl is bonded in a trigonal planar geometry to three Dy atoms. In the twelfth Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaU2Cl6 by Materials Project

NaU2Cl6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.85–2.93 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.87–2.92 Å. There are four inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.89–3.06 Å. In the second U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.88–3.09 Å. In the third U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.89–3.06 Å. In the fourth U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.91–3.07 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the second Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the third Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the fourth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of distorted edge and corner-sharing ClNaU3 tetrahedra. In the fifth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the sixth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the seventh Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the eighth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of distorted edge and corner-sharing ClNaU3 tetrahedra. In the ninth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the tenth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the eleventh Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the twelfth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Cl11 by Materials Project

Ho5Cl11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.68–3.13 Å. In the second Ho site, Ho is bonded to seven Cl atoms to form distorted edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.63–2.93 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.62–3.30 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.61–3.01 Å. In the fifth Ho site, Ho is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.65–3.21 Å. In the sixth Ho site, Ho is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.65–2.97 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to three Ho atoms. In the second Cl site, Cl is bonded to four Ho atoms to form distorted corner-sharing ClHo4 trigonal pyramids. In the third Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two Ho atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Ho atoms. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Ho atoms. In the sixth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Ho atoms. In the seventh Cl site, Cl is bonded in a 3-coordinate geometry to three Ho atoms. In the eighth Cl site, Cl is bonded in a trigonal planar geometry to three Ho atoms. In the ninth Cl site, Cl is bonded in a distorted T-shaped geometry to three Ho atoms. In the tenth Cl site, Cl is bonded to four Ho atoms to form a mixture of distorted edge and corner-sharing ClHo4 tetrahedra. In the eleventh Cl site, Cl is bonded in a bent 120 degrees geometry to two Ho atoms. In the twelfth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5ClO6 by Materials Project

H5O2(H2O)4(HClO4)2H5O6ClClO4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one molecular hydrogen;dihydrate molecule, four water molecules, one ClO4 cluster, one H5O6Cl cluster, and two HClO4 clusters. In the ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the H5O6Cl cluster, there are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.20 Å) and one longer (1.24 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In one of the HClO4 clusters, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.63 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In one of the HClO4 clusters, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.64 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHf6CCl15 by Materials Project

KHf6CCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. K is bonded in a distorted q6 geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.36–3.52 Å. There are five inequivalent Hf sites. In the first Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Hf–C bond length is 2.22 Å. There are four shorter (2.50 Å) and one longer (2.66 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. The Hf–C bond length is 2.23 Å. There are a spread of Hf–Cl bond distances ranging from 2.50–2.74 Å. In the third Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Hf–C bond length is 2.27 Å. There are a spread of Hf–Cl bond distances ranging from 2.51–2.66 Å. In the fourth Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Hf–C bond length is 2.22 Å. There are four shorter (2.53 Å) and one longer (2.64 Å) Hf–Cl bond lengths. In the fifth Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Hf–C bond length is 2.27 Å. There are a spread of Hf–Cl bond distances ranging from 2.51–2.66 Å. There are two inequivalent C sites. In the first C site, C is bonded in an octahedral geometry to six Hf atoms. In the second C site, C is bonded in an octahedral geometry to six Hf atoms. There are eleven inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to two equivalent K and two equivalent Hf atoms. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two Hf atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the sixth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the seventh Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the eighth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms. In the ninth Cl site, Cl is bonded in a bent 120 degrees geometry to two Hf atoms. In the tenth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms. In the eleventh Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(ClO4)4 by Materials Project

Zr(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Zr(O4Cl)4 clusters. Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.90–2.46 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Zr and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the fifth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.55 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Cl atom. The O–Cl bond length is 1.70 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the tenth O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.86 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the twelfth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.57 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Zr and one Cl atom. The O–Cl bond length is 1.56 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Zr and one O atom. The O–O bond length is 1.99 Å. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two O and one Cl atom. The O–Cl bond length is 1.91 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuH6(ClO5)3 by Materials Project

LuH6(O5Cl)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LuH6(O5Cl)3 ribbon oriented in the (-1, 0, 1) direction. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.47 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eighth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.47 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗