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DOE OSTI2020

Materials Data on FePO4 by Materials Project

FePO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. All Fe–O bond lengths are 1.89 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. All Fe–O bond lengths are 1.89 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.90 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3Se(NO6)2 by Materials Project

(MoO3)3N2SeO3 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of four ammonia molecules; two SeO3 clusters; and two MoO3 sheets oriented in the (0, 0, 1) direction. In each SeO3 cluster, Se2- is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.63 Å. O2- is bonded in a single-bond geometry to one Se2- atom. In each MoO3 sheet, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.70–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10BrN3 by Materials Project

Li10N3Br crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.98 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent Br1- atoms. Both Li–N bond lengths are 2.09 Å. Both Li–Br bond lengths are 2.90 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.94 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.04 Å. N3- is bonded to seven Li1+ atoms to form a mixture of corner and edge-sharing NLi7 pentagonal bipyramids. Br1- is bonded in a 6-coordinate geometry to six equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa2Pb by Materials Project

Na2BaPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2BaPb ribbons oriented in the (1, 0, 0) direction. Na is bonded in a distorted single-bond geometry to one Ba and one Pb atom. The Na–Ba bond length is 3.96 Å. The Na–Pb bond length is 2.99 Å. Ba is bonded in a linear geometry to two equivalent Na atoms. Pb is bonded in a linear geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(S2Cl)2 by Materials Project

Cd5(S2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four S2- atoms. All Cd–S bond lengths are 2.58 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four CdS2Cl2 trigonal pyramids and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.70 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four CdS2Cl2 trigonal pyramids and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.70 Å. In the fourth Cd2+ site, Cd2+ is bonded to two S2- and two equivalent Cl1- atoms to form CdS2Cl2 trigonal pyramids that share corners with four CdS4 trigonal pyramids and an edgeedge with one CdS2Cl2 trigonal pyramid. Both Cd–S bond lengths are 2.50 Å. There are one shorter (2.60 Å) and one longer (2.64 Å) Cd–Cl bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to two S2- and two equivalent Cl1- atoms to form CdS2Cl2 trigonal pyramids that share corners with four CdS4 trigonal pyramids and an edgeedge with one CdS2Cl2 trigonal pyramid. Both Cd–S bond lengths are 2.50 Å. There are one shorter (2.60 Å) and one longer (2.64 Å) Cd–Cl bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Binuclear Acetoniminato Derivatives of Iron and Chromium Carbonyls: A Theoretical Study

The structures and energetics of binuclear acetoniminato metal carbonyl derivatives of the types (Me 2 C═N) 2 Fe 2 (CO) n and (Me 2 C═N) 2 Cr 2 (CO) n have been investigated by density functional theory. The (Me 2 C═N) 2 Fe 2 (CO) 6 structure, with bridging Me 2 C═N ligands using only their nitrogen atoms to bridge an Fe═Fe bond related to experimentally known species, as well as a related (Me 2 C═N) 2 Cr 2 (CO) 8 structure, appear to be energetically preferred. Among carbonyl-richer systems, the iron system energetically prefers a {Me 2 C═NC(O)} 2 Fe 2 (CO) 6 structure with bridging Me 2 C═NC(O) ligands, whereas the chromium system energetically prefers a structure with a 2,3-diazabutadiene ligand having each nitrogen atom bonded to a Cr(CO) 5 moiety. Preferred structures for systems with fewer CO groups include the tetracarbonyl (Me 2 C═N) 2 Fe 2 (CO) 4 in which one of the bridging Me 2 C═N uses its C═N double bond to bond to an iron atom, as well as (Me 2 C═N)2Cr 2 (CO) n (n = 7, 6) structures with chromium–chromium multiple bonds bridged by Me2C═N groups.

Carbonyls↗
DOE OSTI2020

Materials Data on InAgTe2 by Materials Project

AgInTe2 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.80–2.90 Å. In the second Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.80–2.89 Å. In the third Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.82–2.90 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.84–2.88 Å. In the fifth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form corner-sharing AgTe4 tetrahedra. There are a spread of Ag–Te bond distances ranging from 2.82–2.89 Å. In the sixth Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine AgTe4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.84 Å) Ag–Te bond lengths. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent AgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.75–2.99 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.89–2.94 Å. In the third In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.86–2.96 Å. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.87–2.96 Å. In the fifth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent AgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.93–2.97 Å. In the sixth In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.89–2.95 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the second Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the third Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the fourth Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the fifth Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the sixth Te2- site, Te2- is bonded to one Ag1+ and three equivalent In3+ atoms to form corner-sharing TeIn3Ag tetrahedra. In the seventh Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the eighth Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the ninth Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the tenth Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the eleventh Te2- site, Te2- is bonded to four Ag1+ atoms to form corner-sharing TeAg4 tetrahedra. In the twelfth Te2- site, Te2- is bonded to three equivalent Ag1+ and one In3+ atom to form corner-sharing TeInAg3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(HO)2 by Materials Project

Ca(OH)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca(OH)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6BO7 by Materials Project

RbMg6BO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one RbMg6BO7 sheet oriented in the (0, 0, 1) direction. Rb is bonded in a 4-coordinate geometry to four equivalent O atoms. All Rb–O bond lengths are 2.68 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form a mixture of distorted edge and corner-sharing MgO5 square pyramids. There are one shorter (2.03 Å) and four longer (2.07 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form a mixture of edge and corner-sharing MgO5 square pyramids. There are four shorter (2.02 Å) and one longer (2.11 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are two shorter (2.02 Å) and one longer (2.23 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with four equivalent MgO5 trigonal bipyramids, edges with two equivalent BO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.95–2.13 Å. B is bonded to five O atoms to form distorted BO5 square pyramids that share corners with four equivalent BO5 square pyramids and edges with four equivalent MgO5 trigonal bipyramids. There is one shorter (1.44 Å) and four longer (2.04 Å) B–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 trigonal bipyramids that share corners with twelve OMg5 trigonal bipyramids and edges with four equivalent OMg4B square pyramids. In the second O site, O is bonded to five Mg atoms to form a mixture of edge and corner-sharing OMg5 square pyramids. In the third O site, O is bonded to four equivalent Mg and one B atom to form OMg4B square pyramids that share corners with four equivalent OMg4B square pyramids and edges with eight OMg5 trigonal bipyramids. In the fourth O site, O is bonded to two equivalent Rb, one Mg, and two equivalent B atoms to form distorted ORb2MgB2 trigonal bipyramids that share corners with six OMg5 trigonal bipyramids, edges with two equivalent OMg4B square pyramids, and edges with four equivalent ORb2MgB2 trigonal bipyramids. In the fifth O site, O is bonded to five Mg atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S by Materials Project

S is alpha structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen octasulfur molecules. there are four inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.06 Å. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four octasulfur molecules. there are four inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.06 Å. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa2Cl8 by Materials Project

SrLa2Cl8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Sr–Cl bond lengths are 2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Sr–Cl bond lengths are 2.88 Å. La3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.72–3.06 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHg by Materials Project

Hg(Tl) crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six equivalent Tl atoms. All Hg–Tl bond lengths are 3.51 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Tl atoms. All Hg–Tl bond lengths are 3.51 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to six Tl atoms. All Hg–Tl bond lengths are 3.51 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six Hg and six equivalent Tl atoms to form a mixture of corner, edge, and face-sharing TlTl6Hg6 cuboctahedra. All Tl–Tl bond lengths are 3.45 Å. In the second Tl site, Tl is bonded to six Hg and ten equivalent Tl atoms to form TlTl10Hg6 cuboctahedra that share corners with twelve TlTl6Hg6 cuboctahedra, edges with sixteen TlTl6Hg6 cuboctahedra, and faces with sixteen equivalent TlTl10Hg6 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.45–6.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3TiCl5O4 by Materials Project

Nd3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.25 Å. There are a spread of Nd–Cl bond distances ranging from 2.94–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.26 Å. There are a spread of Nd–Cl bond distances ranging from 2.95–3.25 Å. In the third Nd3+ site, Nd3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both Nd–O bond lengths are 2.28 Å. There are a spread of Nd–Cl bond distances ranging from 2.98–3.40 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is three shorter (1.85 Å) and two longer (2.02 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.18 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.24 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+ and one Ti4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.32 Å. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to five Nd3+, two O2-, and six Cl1- atoms. There are two shorter (3.44 Å) and two longer (3.47 Å) Cl–Cl bond lengths. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Nd3+ and two equivalent Cl1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3TiCl5O4 by Materials Project

Pr3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Pr–O bond lengths are 2.27 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.28 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Pr–O bond lengths are 2.28 Å. There are a spread of Pr–Cl bond distances ranging from 2.97–3.27 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both Pr–O bond lengths are 2.29 Å. There are a spread of Pr–Cl bond distances ranging from 3.00–3.42 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is three shorter (1.85 Å) and two longer (2.04 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.27 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+ and one Ti4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.35 Å. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to five Pr3+, two O2-, and six Cl1- atoms. There are two shorter (3.46 Å) and two longer (3.49 Å) Cl–Cl bond lengths. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Cl1- atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Cl1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np3OF12 by Materials Project

Np3OF12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Np+4.67+ sites. In the first Np+4.67+ site, Np+4.67+ is bonded in a 1-coordinate geometry to one O2- and seven F1- atoms. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.22–2.35 Å. In the second Np+4.67+ site, Np+4.67+ is bonded in a 1-coordinate geometry to one O2- and seven F1- atoms. The Np–O bond length is 1.79 Å. There are a spread of Np–F bond distances ranging from 2.20–2.39 Å. In the third Np+4.67+ site, Np+4.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.21–2.46 Å. In the fourth Np+4.67+ site, Np+4.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Np–F bond distances ranging from 2.18–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np+4.67+ atom. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np+4.67+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np+4.67+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Np+4.67+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Np+4.67+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Np+4.67+ atoms. In the sixth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Np+4.67+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Np+4.67+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+4.67+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Np+4.67+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two Np+4.67+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Np+4.67+ atoms. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to two Np+4.67+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Np+4.67+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted linear geometry to two Np+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W15I47 by Materials Project

W5I18W10I29 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two W10I29 ribbons oriented in the (0, 0, 1) direction and two W5I18 ribbons oriented in the (0, 0, 1) direction. In each W10I29 ribbon, there are five inequivalent W+3.13+ sites. In the first W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.80–2.83 Å. In the second W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.84 Å. In the third W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.90 Å. In the fourth W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.77–2.89 Å. In the fifth W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.87 Å. There are fifteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to three W+3.13+ atoms. In the second I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.13+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 2.98 Å. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 3.02 Å. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 3.01 Å. In the seventh I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. In the eighth I1- site, I1- is bonded in a single-bond geometry to one W+3.13+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one W+3.13+ atom. In the tenth I1- site, I1- is bonded in a 4-coordinate geometry to three W+3.13+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two W+3.13+ atoms. In the twelfth I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms. In the thirteenth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.13+ atoms. In the fourteenth I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms. In the fifteenth I1- site, I1- is bonded in a 11-coordinate geometry to two W+3.13+ atoms. In each W5I18 ribbon, there are three inequivalent W+3.13+ sites. In the first W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are three shorter (2.82 Å) and two longer (2.84 Å) W–I bond lengths. In the second W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.77–2.89 Å. In the third W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.79–2.89 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 11-coordinate geometry to two W+3.13+ atoms. In the second I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms. In the third I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.13+ atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 3.11 Å. In the fifth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.85 Å. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 2.98 Å. In the eighth I1- site, I1- is bonded in a distorted linear geometry to two equivalent I1- atoms. In the ninth I1- site, I1- is bonded in a single-bond geometry to one W+3.13+ atom. In the tenth I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms.

36 MATERIALS SCIENCE↗