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DOE OSTI2020

Materials Data on NaClO2 by Materials Project

NaClO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaClO2 sheet oriented in the (1, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Na and one Cl atom. The O–Cl bond length is 1.58 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTa6PbCl18 by Materials Project

CsPbTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.69 Å) and six longer (4.03 Å) Cs–Cl bond lengths. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one PbCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.62 Å. Pb is bonded to six equivalent Cl atoms to form PbCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Pb–Cl bond lengths are 2.97 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Cs, one Ta, and one Pb atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca19Si6S6(ClO24)2 by Materials Project

Ca19Si6S6(O24Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are four shorter (2.37 Å) and one longer (2.44 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.46 Å. Both Ca–Cl bond lengths are 3.26 Å. In the third Ca site, Ca is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.45 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to four O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.74 Å. Both Ca–Cl bond lengths are 3.28 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.47 Å. In the sixth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.83 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.30–2.96 Å. The Ca–Cl bond length is 2.96 Å. In the eighth Ca site, Ca is bonded in a 3-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.98 Å. Both Ca–Cl bond lengths are 3.19 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.93 Å. In the eleventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. The Ca–Cl bond length is 2.94 Å. In the twelfth Ca site, Ca is bonded in a 3-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.27–2.93 Å. The Ca–Cl bond length is 3.01 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5 trigonal bipyramid. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaO5 trigonal bipyramid. There is three shorter (1.48 Å) and one longer (1.52 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are thirty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the fifth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one ClCa6 octahedra, a cornercorner with one OCa3Si trigonal pyramid, and an edgeedge with one OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 28°. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share a cornercorner with one ClCa6 octahedra, a cornercorner with one OCa3Si trigonal pyramid, and an edgeedge with one OCa3Si trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. In the ninth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si trigonal pyramids. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ca and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to three Ca and one S atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Ca and one S atom. In the eighteenth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Si atom. In the nineteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two equivalent ClCa6 octahedra and an edgeedge with one OCa3S tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the twentieth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one S atom. In the twenty-third O site, O is bonded to three Ca and one S atom to form distorted OCa3S tetrahedra that share corners with two equivalent ClCa6 octahedra and an edgeedge with one OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Ca and one S atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Ca and one S atom. Cl is bonded to six Ca atoms to form distorted ClCa6 octahedra that share corners with three OCa3Si tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, and a faceface with one ClCa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Si3ClO16 by Materials Project

Na4Al3Si3O16Cl crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.40 Å. In the second Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one ClO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.44 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.39 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.77 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.73 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to four O atoms. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH2Cl5O3 by Materials Project

FeH2O3Cl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeH2O3Cl5 clusters. Fe is bonded in a 6-coordinate geometry to one O and five Cl atoms. The Fe–O bond length is 1.92 Å. There are a spread of Fe–Cl bond distances ranging from 2.29–2.58 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one H and one Cl atom. The O–Cl bond length is 2.30 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent O atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6IrCl11 by Materials Project

Pr6IrCl11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to one Ir and seven Cl atoms. The Pr–Ir bond length is 3.05 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.24 Å. In the second Pr site, Pr is bonded to one Ir and six Cl atoms to form corner-sharing PrIrCl6 pentagonal bipyramids. The Pr–Ir bond length is 2.61 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.06 Å. Ir is bonded to six Pr atoms to form IrPr6 octahedra that share corners with eight equivalent ClPr4 trigonal pyramids, edges with four equivalent ClPr4 trigonal pyramids, and faces with two equivalent ClPr6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to six Pr atoms to form ClPr6 octahedra that share corners with four equivalent ClPr4 trigonal pyramids, faces with two equivalent IrPr6 octahedra, and faces with four equivalent ClPr4 trigonal pyramids. In the second Cl site, Cl is bonded to four Pr atoms to form ClPr4 trigonal pyramids that share a cornercorner with one ClPr6 octahedra, corners with two equivalent IrPr6 octahedra, corners with three equivalent ClPr4 trigonal pyramids, an edgeedge with one IrPr6 octahedra, edges with two equivalent ClPr4 trigonal pyramids, and a faceface with one ClPr6 octahedra. The corner-sharing octahedra tilt angles range from 23–63°. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Pr atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSrTa6Cl18 by Materials Project

CsSrTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.89 Å) and six longer (4.05 Å) Cs–Cl bond lengths. Sr is bonded to six equivalent Cl atoms to form SrCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Sr–Cl bond lengths are 2.94 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one SrCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.61 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Sr, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Cl2O13 by Materials Project

Yb4O13Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two OYb3O tetrahedra and a cornercorner with one OYb3O trigonal pyramid. There are a spread of Yb–O bond distances ranging from 2.29–2.43 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.52 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.65 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.26–3.06 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded to three Yb and one Cl atom to form OYb3Cl trigonal pyramids that share corners with two OYb3O tetrahedra, corners with three OYb3Cl trigonal pyramids, and edges with two OYb3O tetrahedra. The O–Cl bond length is 1.89 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Yb and one Cl atom. The O–Cl bond length is 1.59 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.35 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the eighth O site, O is bonded to three Yb and one O atom to form distorted OYb3O trigonal pyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with four OYb3O tetrahedra, and a cornercorner with one OYb3Cl trigonal pyramid. The O–O bond length is 1.44 Å. In the ninth O site, O is bonded to three Yb and one O atom to form distorted OYb3O tetrahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with three OYb3Cl trigonal pyramids, an edgeedge with one OYb3Cl trigonal pyramid, and a faceface with one OYb3O tetrahedra. The O–O bond length is 1.45 Å. In the tenth O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the eleventh O site, O is bonded to three Yb and one O atom to form distorted OYb3O tetrahedra that share a cornercorner with one YbO7 pentagonal bipyramid, corners with three OYb3Cl trigonal pyramids, an edgeedge with one OYb3Cl trigonal pyramid, and a faceface with one OYb3O tetrahedra. In the twelfth O site, O is bonded in an L-shaped geometry to one Yb and one O atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.63 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(Cl2O)2 by Materials Project

Re(OCl2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Re(OCl2)2 clusters. Re is bonded in a 6-coordinate geometry to two O and four Cl atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.24–2.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re and one Cl atom. The O–Cl bond length is 2.33 Å. In the second O site, O is bonded in a single-bond geometry to one Re atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Re and one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Pt(ClO)6 by Materials Project

Na2Pt(OCl)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2Pt(OCl)6 sheet oriented in the (-1, 1, 1) direction. Na is bonded in a 5-coordinate geometry to four O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.30–2.99 Å. The Na–Cl bond length is 2.91 Å. Pt is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.35 Å) and two longer (2.41 Å) Pt–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to one Pt and one O atom. In the second Cl site, Cl is bonded in a water-like geometry to one Na and one Pt atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd2(ClO2)6 by Materials Project

MgCd2(O2Cl3)2(O2)4 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of thirty-two hydrogen peroxide molecules and four MgCd2(O2Cl3)2 sheets oriented in the (0, 0, 1) direction. In each MgCd2(O2Cl3)2 sheet, Mg is bonded in a tetrahedral geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Mg–O bond lengths. Cd is bonded in a 4-coordinate geometry to one O and three Cl atoms. The Cd–O bond length is 2.28 Å. There are a spread of Cd–Cl bond distances ranging from 2.48–2.59 Å. There are two 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 1.65 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Cd, and one Cl atom. The O–Cl bond length is 1.71 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4PClO8 by Materials Project

La4PO8Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- and one Cl1- atom. There are a spread of La–O bond distances ranging from 2.32–3.05 Å. The La–Cl bond length is 3.30 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of La–O bond distances ranging from 2.40–2.62 Å. The La–Cl bond length is 3.18 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of La–O bond distances ranging from 2.34–2.66 Å. There are one shorter (3.08 Å) and one longer (3.44 Å) La–Cl bond lengths. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.66 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of La–O bond distances ranging from 2.35–2.60 Å. There are one shorter (2.95 Å) and one longer (3.17 Å) La–Cl bond lengths. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.70 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to six O2- and one Cl1- atom. There are a spread of La–O bond distances ranging from 2.36–2.64 Å. The La–Cl bond length is 3.28 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of La–O bond distances ranging from 2.34–2.74 Å. The La–Cl bond length is 3.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one P5+, and one Cl1- atom. The O–Cl bond length is 2.91 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one P5+, and one Cl1- atom. The O–Cl bond length is 3.33 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one P5+, and one Cl1- atom. The O–Cl bond length is 3.01 Å. In the ninth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the tenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four OLa4Cl tetrahedra and edges with four OLa4 tetrahedra. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four La3+ and one Cl1- atom to form a mixture of distorted corner and edge-sharing OLa4Cl tetrahedra. The O–Cl bond length is 3.33 Å. In the fourteenth O2- site, O2- is bonded to four La3+ and one Cl1- atom to form distorted OLa4Cl tetrahedra that share corners with five OLa4Cl tetrahedra and edges with four OLa4 tetrahedra. The O–Cl bond length is 3.35 Å. In the fifteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four OLa4Cl tetrahedra and edges with four OLa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+, four O2-, and one Cl1- atom. The Cl–Cl bond length is 3.34 Å. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four La3+, one O2-, and one Cl1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(ClO2)2 by Materials Project

(Cd2O5Cl4)2(O2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four oxygen molecules; four water molecules; and two Cd2O5Cl4 ribbons oriented in the (0, 0, 1) direction. In each Cd2O5Cl4 ribbon, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to one O and four Cl atoms to form edge-sharing CdCl4O square pyramids. The Cd–O bond length is 2.33 Å. There are a spread of Cd–Cl bond distances ranging from 2.58–2.60 Å. In the second Cd site, Cd is bonded to two O and four Cl atoms to form distorted edge-sharing CdCl4O2 octahedra. There are one shorter (2.79 Å) and one longer (2.81 Å) Cd–O bond lengths. There are two shorter (2.53 Å) and two longer (2.55 Å) Cd–Cl bond lengths. There are five inequivalent O sites. In the first 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 second O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg3(Cl4O3)2 by Materials Project

MgHg2(OCl)6HgCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one mercuric chloride molecule and one MgHg2(OCl)6 cluster. In the MgHg2(OCl)6 cluster, Mg is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are two shorter (1.94 Å) and two longer (2.28 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.73 Å. Hg is bonded in a linear geometry to two Cl atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) Hg–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.65 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Mg and one Hg atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Hg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeCl5O by Materials Project

K2FeOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.62 Å. Fe is bonded in a distorted octahedral geometry to one O and five Cl atoms. The Fe–O bond length is 1.78 Å. There are a spread of Fe–Cl bond distances ranging from 2.30–2.44 Å. O is bonded in a single-bond geometry to one Fe atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of face, edge, and corner-sharing ClK4Fe square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of distorted face, edge, and corner-sharing ClK4Fe square pyramids. In the third Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of distorted face, edge, and corner-sharing ClK4Fe square pyramids. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent K and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Ni(ClO2)6 by Materials Project

NiO6(Cd(OCl)3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of eight NiO6 clusters and eight Cd(OCl)3 ribbons oriented in the (1, 0, 0) direction. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.82–1.84 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each Cd(OCl)3 ribbon, Cd is bonded to one O and five Cl atoms to form distorted edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.34 Å. There are a spread of Cd–Cl bond distances ranging from 2.54–2.87 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cd atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 2.37 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Cl atom. The O–Cl bond length is 2.44 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cd atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cd and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCd(ClO)4 by Materials Project

BaCd(OCl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to two O and six Cl atoms. There are one shorter (3.36 Å) and one longer (3.40 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.05–3.78 Å. Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.65–2.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Cd atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Cd atoms. In the third Cl site, Cl is bonded in a distorted water-like geometry to two equivalent Ba and one Cd atom. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEuTa6Cl18 by Materials Project

CsEuTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.85 Å) and six longer (3.99 Å) Cs–Cl bond lengths. Eu is bonded to six equivalent Cl atoms to form EuCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Eu–Cl bond lengths are 2.88 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one EuCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.62 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Eu, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗