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DOE OSTI2020

Materials Data on Mg3SbO4 by Materials Project

Mg3SbO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.30 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.30 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and two equivalent Sb atoms to form OMg4Sb2 octahedra that share corners with six equivalent OMg4Sb2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.30 Å. In the second O site, O is bonded to six equivalent Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to four equivalent Mg and two equivalent Sb atoms to form a mixture of edge and corner-sharing OMg4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four equivalent Mg and two equivalent Sb atoms to form a mixture of edge and corner-sharing OMg4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaH20C6N3Cl4 by Materials Project

TaC4H12(NCl2)2(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and four TaC4H12(NCl2)2 clusters. In each TaC4H12(NCl2)2 cluster, Ta5+ is bonded to two N3- and four Cl1- atoms to form TaN2Cl4 octahedra that share corners with four CH3N tetrahedra. There is one shorter (1.98 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–Cl bond distances ranging from 2.42–2.55 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 56°. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 54°. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 54°. The C–N bond length is 1.46 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 57°. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSe by Materials Project

TiSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–Se bond lengths are 2.64 Å. In the second Ti2+ site, Ti2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–Se bond lengths are 2.60 Å. In the third Ti2+ site, Ti2+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.59 Å) and three longer (2.66 Å) Ti–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ti2+ atoms to form a mixture of edge and corner-sharing SeTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to six Ti2+ atoms to form a mixture of distorted edge and corner-sharing SeTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Br4Cl by Materials Project

Na5Br4Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing NaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.99 Å. In the second Na1+ site, Na1+ is bonded to five Br1- and one Cl1- atom to form a mixture of edge and corner-sharing NaBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.99 Å) and one longer (3.01 Å) Na–Br bond lengths. The Na–Cl bond length is 2.96 Å. In the third Na1+ site, Na1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form NaBr2Cl4 octahedra that share corners with six NaBr6 octahedra and edges with twelve NaBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–Br bond lengths are 2.98 Å. All Na–Cl bond lengths are 2.99 Å. In the fourth Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing NaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.99 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Na1+ atoms to form BrNa6 octahedra that share corners with six BrNa6 octahedra, edges with four equivalent ClNa6 octahedra, and edges with eight BrNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Br1- site, Br1- is bonded to six Na1+ atoms to form BrNa6 octahedra that share a cornercorner with one ClNa6 octahedra, corners with five BrNa6 octahedra, and edges with twelve BrNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with two equivalent BrNa6 octahedra, corners with four equivalent ClNa6 octahedra, edges with four equivalent ClNa6 octahedra, and edges with eight equivalent BrNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8MnFe7O24 by Materials Project

Sr8MnFe7O24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are three shorter (2.76 Å) and nine longer (2.77 Å) Sr–O bond lengths. Mn is bonded to six equivalent O atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.93 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.95 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (1.98 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a distorted linear geometry to four equivalent Sr, one Mn, and one Fe atom.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Prism Window for Optical Alignment

A prism window has been devised for use, with an autocollimator, in aligning optical components that are (1) required to be oriented parallel to each other and/or at a specified angle of incidence with respect to a common optical path and (2) mounted at different positions along the common optical path. The prism window can also be used to align a single optical component at a specified angle of incidence. Prism windows could be generally useful for orienting optical components in manufacture of optical instruments. "Prism window" denotes an application-specific unit comprising two beam-splitter windows that are bonded together at an angle chosen to obtain the specified angle of incidence.

Tang, Hong↗
DOE OSTI2020

Materials Data on MnH30C6(Se2N3)2 by Materials Project

MnH30(CN)6(Se)4 is alpha Niobium phosphide structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four MnH30(CN)6 clusters and four Se clusters. In each MnH30(CN)6 cluster, Mn2+ is bonded to six N3- atoms to form MnN6 octahedra that share corners with six CH3N tetrahedra. There are a spread of Mn–N bond distances ranging from 2.31–2.36 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 60°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C1- site, C1- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 59°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the third C1- site, C1- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 58°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C1-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C1-, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C1-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In each Se cluster, there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Se2- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ti6N2O11 by Materials Project

Ca2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two equivalent N3- and five O2- atoms. Both Ca–N bond lengths are 2.55 Å. There are a spread of Ca–O bond distances ranging from 2.57–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.04 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.43 Å. In the second Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles are 33°. The Ti–N bond length is 2.20 Å. There are a spread of Ti–O bond distances ranging from 1.83–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles are 16°. The Ti–N bond length is 1.92 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.76–2.25 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There is one shorter (1.90 Å) and two longer (2.00 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.88–2.44 Å. In the sixth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the second N3- site, N3- is bonded to two equivalent Ca2+ and two Ti4+ atoms to form distorted corner-sharing NCa2Ti2 tetrahedra. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and four Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaS2ClO6 by Materials Project

K2NaS2O6Cl crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.83–3.11 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) K–Cl bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form corner-sharing NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.54 Å. There are one shorter (2.79 Å) and one longer (2.88 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form distorted corner-sharing NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.41 Å. Both Na–Cl bond lengths are 2.84 Å. S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one S5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one S5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form distorted corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2SO by Materials Project

Sr2SO is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to two equivalent S2- and four equivalent O2- atoms to form a mixture of edge and corner-sharing SrS2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sr–S bond lengths are 2.86 Å. All Sr–O bond lengths are 2.86 Å. In the second Sr2+ site, Sr2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form SrS4O2 octahedra that share corners with six equivalent SrS4O2 octahedra and edges with twelve SrS2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.86 Å. Both Sr–O bond lengths are 2.86 Å. S2- is bonded to six Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with four equivalent SSr6 octahedra, and edges with eight equivalent OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to six Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra, edges with four equivalent OSr6 octahedra, and edges with eight equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2PCl by Materials Project

Eu2PCl is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to two equivalent P3- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing EuP2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Eu–P bond lengths are 2.95 Å. All Eu–Cl bond lengths are 3.00 Å. In the second Eu2+ site, Eu2+ is bonded to four equivalent P3- and two equivalent Cl1- atoms to form EuP4Cl2 octahedra that share corners with six equivalent EuP4Cl2 octahedra and edges with twelve EuP2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–P bond lengths are 3.00 Å. Both Eu–Cl bond lengths are 2.95 Å. P3- is bonded to six Eu2+ atoms to form PEu6 octahedra that share corners with six equivalent PEu6 octahedra, edges with four equivalent PEu6 octahedra, and edges with eight equivalent ClEu6 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to six Eu2+ atoms to form ClEu6 octahedra that share corners with six equivalent ClEu6 octahedra, edges with four equivalent ClEu6 octahedra, and edges with eight equivalent PEu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePb2S by Materials Project

PbTePbS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to four equivalent Te2- and two equivalent S2- atoms to form a mixture of corner and edge-sharing PbTe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Te bond lengths are 3.16 Å. Both Pb–S bond lengths are 3.18 Å. In the second Pb2+ site, Pb2+ is bonded to two equivalent Te2- and four equivalent S2- atoms to form PbTe2S4 octahedra that share corners with six equivalent PbTe2S4 octahedra and edges with twelve PbTe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.18 Å. All Pb–S bond lengths are 3.16 Å. Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six equivalent TePb6 octahedra, edges with four equivalent TePb6 octahedra, and edges with eight equivalent SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with six equivalent SPb6 octahedra, edges with four equivalent SPb6 octahedra, and edges with eight equivalent TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2AsSe by Materials Project

U2AsSe is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to two equivalent As and four equivalent Se atoms to form a mixture of corner and edge-sharing UAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–As bond lengths are 2.88 Å. All U–Se bond lengths are 2.88 Å. In the second U site, U is bonded to four equivalent As and two equivalent Se atoms to form UAs4Se2 octahedra that share corners with six equivalent UAs4Se2 octahedra and edges with twelve UAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–As bond lengths are 2.88 Å. Both U–Se bond lengths are 2.88 Å. As is bonded to six U atoms to form AsU6 octahedra that share corners with six equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six U atoms to form SeU6 octahedra that share corners with six equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight equivalent AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2TeSe by Materials Project

Ce2TeSe is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Te and two equivalent Se atoms to form a mixture of edge and corner-sharing CeTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Te bond lengths are 3.07 Å. Both Ce–Se bond lengths are 3.07 Å. In the second Ce site, Ce is bonded to two equivalent Te and four equivalent Se atoms to form CeTe2Se4 octahedra that share corners with six equivalent CeTe2Se4 octahedra and edges with twelve CeTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Te bond lengths are 3.07 Å. All Ce–Se bond lengths are 3.07 Å. Te is bonded to six Ce atoms to form TeCe6 octahedra that share corners with six equivalent TeCe6 octahedra, edges with four equivalent TeCe6 octahedra, and edges with eight equivalent SeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six Ce atoms to form SeCe6 octahedra that share corners with six equivalent SeCe6 octahedra, edges with four equivalent SeCe6 octahedra, and edges with eight equivalent TeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2AsP by Materials Project

U2AsP is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to four equivalent As3- and two equivalent P3- atoms to form a mixture of edge and corner-sharing UAs4P2 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–As bond lengths are 2.84 Å. Both U–P bond lengths are 2.84 Å. In the second U3+ site, U3+ is bonded to two equivalent As3- and four equivalent P3- atoms to form UAs2P4 octahedra that share corners with six equivalent UAs2P4 octahedra and edges with twelve UAs4P2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–As bond lengths are 2.84 Å. All U–P bond lengths are 2.84 Å. As3- is bonded to six U3+ atoms to form AsU6 octahedra that share corners with six equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight equivalent PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. P3- is bonded to six U3+ atoms to form PU6 octahedra that share corners with six equivalent PU6 octahedra, edges with four equivalent PU6 octahedra, and edges with eight equivalent AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2SbTe by Materials Project

Ce2SbTe is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Sb and four equivalent Te atoms to form a mixture of edge and corner-sharing CeSb2Te4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Sb bond lengths are 3.18 Å. All Ce–Te bond lengths are 3.18 Å. In the second Ce site, Ce is bonded to four equivalent Sb and two equivalent Te atoms to form CeSb4Te2 octahedra that share corners with six equivalent CeSb4Te2 octahedra and edges with twelve CeSb2Te4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Sb bond lengths are 3.18 Å. Both Ce–Te bond lengths are 3.18 Å. Sb is bonded to six Ce atoms to form SbCe6 octahedra that share corners with six equivalent SbCe6 octahedra, edges with four equivalent SbCe6 octahedra, and edges with eight equivalent TeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. Te is bonded to six Ce atoms to form TeCe6 octahedra that share corners with six equivalent TeCe6 octahedra, edges with four equivalent TeCe6 octahedra, and edges with eight equivalent SbCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2PS by Materials Project

U2PS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to two equivalent P and four equivalent S atoms to form a mixture of edge and corner-sharing UP2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–P bond lengths are 2.75 Å. All U–S bond lengths are 2.76 Å. In the second U site, U is bonded to four equivalent P and two equivalent S atoms to form UP4S2 octahedra that share corners with six equivalent UP4S2 octahedra and edges with twelve UP2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.76 Å. Both U–S bond lengths are 2.75 Å. P is bonded to six U atoms to form PU6 octahedra that share corners with six equivalent PU6 octahedra, edges with four equivalent PU6 octahedra, and edges with eight equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six U atoms to form SU6 octahedra that share corners with six equivalent SU6 octahedra, edges with four equivalent SU6 octahedra, and edges with eight equivalent PU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NF by Materials Project

Ba2NF is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent N3- and four equivalent F1- atoms to form a mixture of edge and corner-sharing BaN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ba–N bond lengths are 2.80 Å. All Ba–F bond lengths are 2.90 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with six equivalent BaN4F2 octahedra and edges with twelve BaN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.90 Å. Both Ba–F bond lengths are 2.80 Å. N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with four equivalent NBa6 octahedra, and edges with eight equivalent FBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to six Ba2+ atoms to form FBa6 octahedra that share corners with six equivalent FBa6 octahedra, edges with four equivalent FBa6 octahedra, and edges with eight equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗