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DOE OSTI2020

Materials Data on NdHoZr2O7 by Materials Project

HoNdZr2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.57 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.58 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Zr–O bond lengths are 2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Nd3+ atoms to form ONd2Ho2 tetrahedra that share corners with sixteen ONd2Ho2 tetrahedra and edges with six ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OHo2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ho3+, one Nd3+, and two Zr4+ atoms to form a mixture of distorted corner and edge-sharing ONdHoZr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Al8Fe3(SiO4)12 by Materials Project

Mg9Fe3Al8(SiO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.38 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.38 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.37 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.38 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.38 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.38 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.25–2.39 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.25–2.39 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.90 Å) and four longer (1.91 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.90 Å) and four longer (1.91 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.90 Å) and four longer (1.91 Å) Al–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Si–O bond lengths are 1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Si–O bond lengths are 1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Si–O bond lengths are 1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.65 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Fe2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrO4 by Materials Project

Ba3SrO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.77 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with twelve equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve OBa4Sr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sr2+ atoms to form OBa4Sr2 octahedra that share corners with six equivalent OBa4Sr2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ba bond lengths are 2.77 Å. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sr2+ atoms to form OBa4Sr2 octahedra that share corners with six equivalent OBa4Sr2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sr2+ atoms to form OBa4Sr2 octahedra that share corners with six equivalent OBa4Sr2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SnS4 by Materials Project

Ba3SnS4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with six equivalent BaS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight equivalent BaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–S bond lengths are 3.17 Å. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra and edges with twelve equivalent BaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–S bond lengths are 3.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Ba2+ atoms to form SBa6 octahedra that share corners with six equivalent SBa6 octahedra and edges with twelve SBa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa4Sn2 octahedra that share corners with six equivalent SBa4Sn2 octahedra and edges with twelve SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All S–Ba bond lengths are 3.17 Å. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa4Sn2 octahedra that share corners with six equivalent SBa4Sn2 octahedra and edges with twelve SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Sn2+ atoms to form SBa4Sn2 octahedra that share corners with six equivalent SBa4Sn2 octahedra and edges with twelve SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3CaO4 by Materials Project

Ba3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.74 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve OBa4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ba bond lengths are 2.74 Å. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BrCl2 by Materials Project

Na3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaBr3Cl3 octahedra and edges with twelve NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.89 Å. In the second Na1+ site, Na1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing NaBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.96 Å. All Na–Cl bond lengths are 2.88 Å. Br1- is bonded to six equivalent Na1+ atoms to form BrNa6 octahedra that share corners with six equivalent ClNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°. Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with three equivalent BrNa6 octahedra, corners with three equivalent ClNa6 octahedra, edges with three equivalent BrNa6 octahedra, and edges with nine equivalent ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3BrCl2 by Materials Project

K3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent KBr3Cl3 octahedra and edges with twelve KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.21 Å. In the second K1+ site, K1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.31 Å. All K–Cl bond lengths are 3.21 Å. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent ClK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with three equivalent BrK6 octahedra, corners with three equivalent ClK6 octahedra, edges with three equivalent BrK6 octahedra, and edges with nine equivalent ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As3H9RhC3(ClO)3 by Materials Project

RhC3As3H9(OCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two RhC3As3H9(OCl)3 clusters. Rh3+ is bonded to three As3- and three Cl1- atoms to form distorted RhAs3Cl3 octahedra that share corners with three CAsH3 tetrahedra. All Rh–As bond lengths are 2.38 Å. There are two shorter (2.41 Å) and one longer (2.42 Å) Rh–Cl bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded to one As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one RhAs3Cl3 octahedra. The corner-sharing octahedral tilt angles are 56°. The C–As bond length is 1.93 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 As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one RhAs3Cl3 octahedra. The corner-sharing octahedral tilt angles are 57°. The C–As bond length is 1.93 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 As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one RhAs3Cl3 octahedra. The corner-sharing octahedral tilt angles are 56°. The C–As bond length is 1.93 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Rh3+, one C2+, and two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) As–O bond length. In the second As3- site, As3- is bonded in a 4-coordinate geometry to one Rh3+, one C2+, and two O2- atoms. Both As–O bond lengths are 1.81 Å. In the third As3- site, As3- is bonded in a 4-coordinate geometry to one Rh3+, one C2+, and two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) As–O bond length. There are nine 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As3H9RhC3(BrO)3 by Materials Project

RhC3As3H9(OBr)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two RhC3As3H9(OBr)3 clusters. Rh3+ is bonded to three As3- and three Br1- atoms to form RhAs3Br3 octahedra that share corners with three CAsH3 tetrahedra. All Rh–As bond lengths are 2.39 Å. There are one shorter (2.55 Å) and two longer (2.56 Å) Rh–Br bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded to one As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one RhAs3Br3 octahedra. The corner-sharing octahedral tilt angles are 55°. The C–As bond length is 1.94 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 As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one RhAs3Br3 octahedra. The corner-sharing octahedral tilt angles are 56°. The C–As bond length is 1.94 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 As3- and three H1+ atoms to form distorted CAsH3 tetrahedra that share a cornercorner with one RhAs3Br3 octahedra. The corner-sharing octahedral tilt angles are 56°. The C–As bond length is 1.95 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one Rh3+, one C2+, and two O2- atoms. Both As–O bond lengths are 1.82 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to one Rh3+, one C2+, and two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) As–O bond length. In the third As3- site, As3- is bonded in a 4-coordinate geometry to one Rh3+, one C2+, and two O2- atoms. Both As–O bond lengths are 1.82 Å. There are nine 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Rh3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Rh3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Rh3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3SbTe2 by Materials Project

In3Sb1Te2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to six equivalent Te2- atoms to form InTe6 octahedra that share corners with six equivalent InSb3Te3 octahedra and edges with twelve InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Te bond lengths are 3.15 Å. In the second In+2.33+ site, In+2.33+ is bonded to three equivalent Sb3- and three equivalent Te2- atoms to form a mixture of edge and corner-sharing InSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Sb bond lengths are 3.06 Å. All In–Te bond lengths are 3.15 Å. Sb3- is bonded to six equivalent In+2.33+ atoms to form SbIn6 octahedra that share corners with six equivalent TeIn6 octahedra, edges with six equivalent SbIn6 octahedra, and edges with six equivalent TeIn6 octahedra. The corner-sharing octahedral tilt angles are 2°. Te2- is bonded to six In+2.33+ atoms to form TeIn6 octahedra that share corners with three equivalent SbIn6 octahedra, corners with three equivalent TeIn6 octahedra, edges with three equivalent SbIn6 octahedra, and edges with nine equivalent TeIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3P2S by Materials Project

U3P2S is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six equivalent P atoms to form UP6 octahedra that share corners with six equivalent UP3S3 octahedra and edges with twelve UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the second U site, U is bonded to three equivalent P and three equivalent S atoms to form a mixture of corner and edge-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. All U–S bond lengths are 2.76 Å. P is bonded to six U atoms to form PU6 octahedra that share corners with three equivalent PU6 octahedra, corners with three equivalent SU6 octahedra, edges with three equivalent SU6 octahedra, and edges with nine equivalent PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six equivalent U atoms to form SU6 octahedra that share corners with six equivalent PU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2O5 by Materials Project

Sb2O5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.72 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.72 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to six O2- atoms to form corner-sharing OO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All O–O bond lengths are 2.07 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ and two equivalent O2- atoms. In the third O2- site, O2- is bonded to six equivalent Sb5+ atoms to form distorted edge-sharing OSb6 octahedra. In the fourth O2- site, O2- is bonded to six equivalent O2- atoms to form corner-sharing OO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All O–O bond lengths are 2.08 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ and two O2- atoms. In the sixth O2- site, O2- is bonded to six Sb5+ atoms to form distorted edge-sharing OSb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Dy3(Pt2O9)2 by Materials Project

Ba8Dy3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (3.01 Å) Ba–O bond lengths. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.22 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Dy3+, and one Pt+2.75+ atom to form a mixture of distorted face and corner-sharing OBa4DyPt octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Dy3+, and one Pt+2.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Lu3(Pt2O9)2 by Materials Project

Ba8Lu3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.83 Å) and six longer (2.98 Å) Ba–O bond lengths. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.17 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Lu3+, and one Pt+2.75+ atom to form a mixture of distorted corner and face-sharing OBa4LuPt octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Pt+2.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Sc3(Pt2O9)2 by Materials Project

Ba8Sc3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (2.93 Å) Ba–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.11 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Sc3+, and one Pt+2.75+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4ScPt octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Sc3+, and one Pt+2.75+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4ScPt octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3W2(ClO)4 by Materials Project

Na3W2(OCl)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Na–O bond lengths are 2.84 Å. There are a spread of Na–Cl bond distances ranging from 2.85–3.04 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Na–O bond lengths are 2.76 Å. There are a spread of Na–Cl bond distances ranging from 2.85–3.05 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Na–O bond lengths are 2.75 Å. There are a spread of Na–Cl bond distances ranging from 2.87–3.12 Å. There are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to four equivalent O2- and two Cl1- atoms to form distorted corner-sharing WCl2O4 octahedra. The corner-sharing octahedral tilt angles are 5°. All W–O bond lengths are 2.04 Å. There are one shorter (2.45 Å) and one longer (2.56 Å) W–Cl bond lengths. In the second W+4.50+ site, W+4.50+ is bonded to four equivalent O2- and two Cl1- atoms to form distorted corner-sharing WCl2O4 octahedra. The corner-sharing octahedral tilt angles are 5°. All W–O bond lengths are 1.97 Å. There are one shorter (2.43 Å) and one longer (2.51 Å) W–Cl bond lengths. O2- is bonded to three Na1+ and two W+4.50+ atoms to form distorted ONa3W2 square pyramids that share corners with three equivalent ClNa5W octahedra, corners with two equivalent ClNa4W square pyramids, corners with three equivalent ONa3W2 square pyramids, edges with three equivalent ONa3W2 square pyramids, a faceface with one ClNa5W octahedra, a faceface with one ClNa4W square pyramid, and faces with two equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 45–51°. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Na1+ and one W+4.50+ atom to form distorted ClNa5W octahedra that share corners with four equivalent ClNa5W octahedra, corners with twelve equivalent ONa3W2 square pyramids, edges with four equivalent ClNa4W square pyramids, and faces with four equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 22–23°. In the second Cl1- site, Cl1- is bonded to four Na1+ and one W+4.50+ atom to form distorted ClNa4W square pyramids that share corners with four equivalent ClNa4W square pyramids, corners with eight equivalent ONa3W2 square pyramids, edges with four equivalent ClNa5W octahedra, and faces with four equivalent ONa3W2 square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to three Na1+ and one W+4.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to three Na1+ and one W+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co5Sb15I by Materials Project

Co5Sb15I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two ISb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Co–Sb bond lengths are 2.54 Å. In the second Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent ISb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Co–Sb bond lengths are 2.54 Å. In the third Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one ISb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.52–2.56 Å. In the fourth Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent ISb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the fifth Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent ISb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the sixth Co2+ site, Co2+ is bonded to six Sb+0.60- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.53 Å) and two longer (2.54 Å) Co–Sb bond lengths. There are twenty inequivalent Sb+0.60- sites. In the first Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the second Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the third Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.40 Å. In the fourth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fifth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.38 Å. In the sixth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the seventh Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the eighth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the ninth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the tenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the eleventh Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the twelfth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the thirteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the fourteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the fifteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.38 Å. In the sixteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.38 Å. In the seventeenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.38 Å. In the eighteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.39 Å. In the nineteenth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the twentieth Sb+0.60- site, Sb+0.60- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one I1- atom. The Sb–I bond length is 3.36 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to twelve Sb+0.60- atoms to form ISb12 cuboctahedra that share faces with eight CoSb6 octahedra. In the second I1- site, I1- is bonded to twelve Sb+0.60- atoms to form ISb12 cuboctahedra that share faces with eight CoSb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe15O16 by Materials Project

Fe15O16 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Fe+2.13+ sites. In the first Fe+2.13+ site, Fe+2.13+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with six equivalent FeO4 tetrahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Fe–O bond lengths are 2.24 Å. In the second Fe+2.13+ site, Fe+2.13+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Fe–O bond lengths are 2.17 Å. In the third Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent FeO4 tetrahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Fe–O bond distances ranging from 2.06–2.27 Å. In the fourth Fe+2.13+ site, Fe+2.13+ is bonded to four O2- atoms to form a mixture of distorted face and corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There is one shorter (1.90 Å) and three longer (1.96 Å) Fe–O bond length. In the fifth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with nine FeO6 octahedra, and a faceface with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (2.11 Å) and three longer (2.29 Å) Fe–O bond lengths. In the sixth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.16 Å) and two longer (2.27 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.13+ atoms to form distorted OFe4 tetrahedra that share corners with three equivalent OFe6 octahedra, corners with nine equivalent OFe5 square pyramids, and edges with three equivalent OFe6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with three equivalent OFe6 octahedra, corners with three equivalent OFe4 tetrahedra, edges with nine equivalent OFe6 octahedra, and edges with three equivalent OFe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with three equivalent OFe6 octahedra, corners with three equivalent OFe5 square pyramids, edges with nine OFe6 octahedra, edges with two equivalent OFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to five Fe+2.13+ atoms to form distorted OFe5 square pyramids that share corners with three equivalent OFe6 octahedra, corners with three equivalent OFe5 square pyramids, corners with three equivalent OFe4 tetrahedra, edges with three OFe6 octahedra, and edges with four equivalent OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°.

36 MATERIALS SCIENCE↗