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At least 991 records · Page 55
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DOE OSTI2020

Materials Data on Sm3CrSe6 by Materials Project

Sm3CrSe6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.96–3.35 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.11 Å. In the third Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share a cornercorner with one CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, and edges with two equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sm–Se bond distances ranging from 2.91–3.03 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent SmSe7 pentagonal bipyramids and edges with two equivalent CrSe6 octahedra. There are two shorter (2.50 Å) and four longer (2.63 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with two equivalent CrSe6 octahedra and edges with four equivalent SmSe7 pentagonal bipyramids. There are two shorter (2.56 Å) and four longer (2.61 Å) Cr–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Sm3+ atoms to form distorted SeSm5 trigonal bipyramids that share corners with four equivalent SeSm4Cr trigonal bipyramids, corners with two equivalent SeSm3Cr trigonal pyramids, edges with three SeSm5 trigonal bipyramids, and a faceface with one SeSm3Cr trigonal pyramid. In the second Se2- site, Se2- is bonded to four Sm3+ and one Cr3+ atom to form distorted SeSm4Cr trigonal bipyramids that share corners with five SeSm5 trigonal bipyramids, corners with two equivalent SeSm3Cr trigonal pyramids, and edges with three SeSm5 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Cr3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Cr3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the sixth Se2- site, Se2- is bonded to three Sm3+ and one Cr3+ atom to form distorted SeSm3Cr trigonal pyramids that share corners with four SeSm5 trigonal bipyramids, corners with three equivalent SeSm3Cr trigonal pyramids, and a faceface with one SeSm5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5(PPd)4 by Materials Project

Nb5Pd4P4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 4-coordinate geometry to four equivalent Pd and five equivalent P atoms. There are a spread of Nb–Pd bond distances ranging from 2.90–3.07 Å. There are a spread of Nb–P bond distances ranging from 2.59–3.00 Å. In the second Nb site, Nb is bonded in a square co-planar geometry to four equivalent P atoms. All Nb–P bond lengths are 2.62 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Nb, five equivalent Pd, and three equivalent P atoms. There are four shorter (2.87 Å) and one longer (3.14 Å) Pd–Pd bond lengths. There are two shorter (2.38 Å) and one longer (2.49 Å) Pd–P bond lengths. P is bonded in a 9-coordinate geometry to six Nb and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2O5 by Materials Project

Ta2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of Ta–O bond distances ranging from 1.85–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGaSb2 by Materials Project

SmGaSb2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.24 Å) and four longer (3.34 Å) Sm–Sb bond lengths. Ga3+ is bonded in a bent 120 degrees geometry to two equivalent Sb3- atoms. Both Ga–Sb bond lengths are 2.77 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.08 Å. In the second Sb3- site, Sb3- is bonded to four equivalent Sm3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbSm4Ga2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCoGe by Materials Project

CoCrGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded in a 12-coordinate geometry to two equivalent Cr, six equivalent Co, and six equivalent Ge atoms. Both Cr–Cr bond lengths are 2.55 Å. All Cr–Co bond lengths are 2.69 Å. All Cr–Ge bond lengths are 2.69 Å. Co is bonded in a 11-coordinate geometry to six equivalent Cr and five equivalent Ge atoms. There are three shorter (2.37 Å) and two longer (2.55 Å) Co–Ge bond lengths. Ge is bonded in a 11-coordinate geometry to six equivalent Cr and five equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoNi4B by Materials Project

HoNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ho–Ni bond lengths are 2.86 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ho–Ni bond lengths are 2.87 Å. All Ho–B bond lengths are 2.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ho, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.48 Å. Both Ni–B bond lengths are 2.03 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho and nine Ni atoms. All Ni–Ni bond lengths are 2.86 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCd13 by Materials Project

RbCd13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Rb is bonded in a 1-coordinate geometry to twenty-four equivalent Cd atoms. All Rb–Cd bond lengths are 4.10 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Rb and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.93–3.43 Å. In the second Cd site, Cd is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2SnF6 by Materials Project

Tl2SnF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent F1- atoms to form distorted TlF12 cuboctahedra that share corners with six equivalent TlF12 cuboctahedra, corners with three equivalent SnF6 octahedra, faces with eight equivalent TlF12 cuboctahedra, and faces with three equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Tl–F bond distances ranging from 2.98–3.27 Å. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent TlF12 cuboctahedra and faces with six equivalent TlF12 cuboctahedra. All Sn–F bond lengths are 2.01 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiTl2F6 by Materials Project

Tl2TiF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.90 Å. Tl1+ is bonded in a 12-coordinate geometry to twelve equivalent F1- atoms. There are a spread of Tl–F bond distances ranging from 3.03–3.24 Å. F1- is bonded in a single-bond geometry to one Ti4+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(AlSi)2 by Materials Project

YbAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Si4- atoms to form YbSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent YbSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Yb–Si bond lengths are 3.02 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent YbSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent YbSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.51 Å) and one longer (2.61 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Yb2+ and four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SiYb3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CN2 by Materials Project

K2CN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent N3- atoms. There are a spread of K–N bond distances ranging from 2.80–2.98 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.25 Å. N3- is bonded in a distorted single-bond geometry to five equivalent K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nd2Cd3Se10 by Materials Project

Ba4Nd2Cd3Se10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.78 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with two equivalent NdSe6 octahedra, corners with two equivalent BaSe7 pentagonal bipyramids, edges with three NdSe6 octahedra, edges with three equivalent BaSe7 pentagonal bipyramids, edges with four CdSe4 tetrahedra, and faces with two equivalent BaSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ba–Se bond distances ranging from 3.29–3.45 Å. In the third Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with two equivalent NdSe6 octahedra, corners with two equivalent BaSe7 pentagonal bipyramids, corners with five CdSe4 tetrahedra, corners with two equivalent CdSe4 trigonal pyramids, edges with three NdSe6 octahedra, edges with three equivalent BaSe7 pentagonal bipyramids, an edgeedge with one CdSe4 trigonal pyramid, and faces with two equivalent BaSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–Se bond distances ranging from 3.30–3.51 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.71 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with two equivalent BaSe7 pentagonal bipyramids, edges with two equivalent NdSe6 octahedra, edges with three BaSe7 pentagonal bipyramids, edges with two equivalent CdSe4 tetrahedra, and edges with two equivalent CdSe4 trigonal pyramids. There are a spread of Nd–Se bond distances ranging from 2.96–3.04 Å. In the second Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with two equivalent BaSe7 pentagonal bipyramids, corners with three equivalent CdSe4 tetrahedra, edges with two equivalent NdSe6 octahedra, and edges with three BaSe7 pentagonal bipyramids. There are three shorter (2.97 Å) and three longer (3.00 Å) Nd–Se bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent NdSe6 octahedra, corners with two equivalent BaSe7 pentagonal bipyramids, corners with three CdSe4 tetrahedra, and edges with two equivalent BaSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–73°. There are a spread of Cd–Se bond distances ranging from 2.61–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form distorted CdSe4 trigonal pyramids that share corners with two equivalent BaSe7 pentagonal bipyramids, corners with two equivalent CdSe4 trigonal pyramids, edges with two equivalent NdSe6 octahedra, and an edgeedge with one BaSe7 pentagonal bipyramid. There are a spread of Cd–Se bond distances ranging from 2.58–2.84 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent BaSe7 pentagonal bipyramids, corners with three CdSe4 tetrahedra, edges with two equivalent NdSe6 octahedra, and edges with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.67–2.78 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ba2+ and two equivalent Nd3+ atoms to form distorted SeBa3Nd2 trigonal bipyramids that share corners with six SeBa4Cd square pyramids, corners with two equivalent SeBa3Nd2 trigonal bipyramids, edges with two equivalent SeBa4NdCd octahedra, edges with two SeBa2NdCd2 square pyramids, and edges with three SeBa3Nd2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Nd3+ atoms to form distorted SeBa3Nd2 trigonal bipyramids that share corners with four equivalent SeBa4Cd2 octahedra, corners with two equivalent SeBa2NdCd2 square pyramids, corners with two equivalent SeBa3Nd2 trigonal bipyramids, edges with five SeBa4Cd2 octahedra, an edgeedge with one SeBa2NdCd2 square pyramid, and edges with three SeBa3Nd2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. In the third Se2- site, Se2- is bonded to two equivalent Ba2+, one Nd3+, and two equivalent Cd2+ atoms to form distorted SeBa2NdCd2 square pyramids that share corners with two equivalent SeBa4Cd2 octahedra, corners with three SeBa2NdCd2 square pyramids, corners with two equivalent SeBa3Nd2 trigonal bipyramids, edges with two equivalent SeBa3Nd2Cd octahedra, edges with three SeBa2NdCd2 square pyramids, and an edgeedge with one SeBa3Nd2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+, one Nd3+, and two equivalent Cd2+ atoms to form distorted SeBa2NdCd2 square pyramids that share corners with two equivalent SeBa4Cd2 octahedra, corners with three SeBa2NdCd2 square pyramids, corners with two equivalent SeBa3Nd2 trigonal bipyramids, edges with three SeBa4Cd2 octahedra, edges with two equivalent SeBa2NdCd2 square pyramids, and an edgeedge with one SeBa3Nd2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+, one Nd3+, and two equivalent Cd2+ atoms. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Cd2+ atom to form distorted SeBa4Cd square pyramids that share corners with two equivalent SeBa4NdCd octahedra, corners with four SeBa2NdCd2 square pyramids, corners with four equivalent SeBa3Nd2 trigonal bipyramids, an edgeedge with one SeBa4NdCd octahedra, edges with three SeBa2NdCd2 square pyramids, and an edgeedge with one SeBa3Nd2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. In the seventh Se2- site, Se2- is bonded to four Ba2+ and two Cd2+ atoms to form distorted SeBa4Cd2 octahedra that share corners with six SeBa4NdCd octahedra, corners with four SeBa2NdCd2 square pyramids, corners with four equivalent SeBa3Nd2 trigonal bipyramids, edges with two equivalent SeBa4Cd2 octahedra, an edgeedge with one SeBa2NdCd2 square pyramid, an edgeedge with one SeBa3Nd2 trigonal bipyramid, and faces with two SeBa4NdCd octahedra. The corner-sharing octahedra tilt angles range from 41–58°. In the eighth Se2- site, Se2- is bonded to four Ba2+, one Nd3+, and one Cd2+ atom to form SeBa4NdCd octahedra that share corners with four SeBa4Cd2 octahedra, corners with two equivalent SeBa4Cd square pyramids, edges with three SeBa4NdCd octahedra, an edgeedge with one SeBa4Cd square pyramid, edges with four SeBa3Nd2 trigonal bipyramids, and a faceface with one SeBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Cd2+ atom. In the tenth Se2- site, Se2- is bonded to three Ba2+, two equivalent Nd3+, and one Cd2+ atom to form distorted SeBa3Nd2Cd octahedra that share corners with six SeBa4Cd2 octahedra, edges with three SeBa4NdCd octahedra, edges with four SeBa2NdCd2 square pyramids, edges with two equivalent SeBa3Nd2 trigonal bipyramids, and a faceface with one SeBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 22–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sm2Cd3S10 by Materials Project

Ba4Sm2Cd3S10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.68 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent SmS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, edges with three SmS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, edges with two equivalent CdS4 tetrahedra, edges with two equivalent CdS4 trigonal pyramids, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–S bond distances ranging from 3.13–3.33 Å. In the third Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent SmS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 tetrahedra, corners with five CdS4 trigonal pyramids, edges with three SmS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, an edgeedge with one CdS4 trigonal pyramid, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ba–S bond distances ranging from 3.18–3.38 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.59 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with two equivalent BaS7 pentagonal bipyramids, edges with two equivalent SmS6 octahedra, edges with three BaS7 pentagonal bipyramids, and edges with four CdS4 trigonal pyramids. There are a spread of Sm–S bond distances ranging from 2.80–2.88 Å. In the second Sm3+ site, Sm3+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with two equivalent BaS7 pentagonal bipyramids, corners with three equivalent CdS4 tetrahedra, edges with two equivalent SmS6 octahedra, and edges with three BaS7 pentagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.81–2.85 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent SmS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 tetrahedra, a cornercorner with one CdS4 trigonal pyramid, and edges with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–72°. There are a spread of Cd–S bond distances ranging from 2.49–2.71 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, edges with two equivalent SmS6 octahedra, and an edgeedge with one BaS7 pentagonal bipyramid. There are a spread of Cd–S bond distances ranging from 2.46–2.74 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with three equivalent BaS7 pentagonal bipyramids, a cornercorner with one CdS4 tetrahedra, corners with two equivalent CdS4 trigonal pyramids, edges with two equivalent SmS6 octahedra, and edges with two equivalent BaS7 pentagonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.55–2.70 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and two equivalent Sm3+ atoms to form distorted SBa3Sm2 trigonal bipyramids that share corners with six SBa4Cd square pyramids, edges with two equivalent SBa4SmCd octahedra, edges with two SBa3Sm2 square pyramids, and edges with two equivalent SBa3Sm2 trigonal bipyramids. In the second S2- site, S2- is bonded to three Ba2+ and two equivalent Sm3+ atoms to form distorted SBa3Sm2 square pyramids that share corners with four equivalent SBa4Cd2 octahedra, corners with two equivalent SBa2SmCd2 square pyramids, corners with two equivalent SBa3Sm2 trigonal bipyramids, edges with five SBa4Cd2 octahedra, edges with three SBa3Sm2 square pyramids, and an edgeedge with one SBa3Sm2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–51°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sm3+, and two equivalent Cd2+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+, one Sm3+, and two equivalent Cd2+ atoms to form distorted SBa2SmCd2 square pyramids that share corners with two equivalent SBa4Cd2 octahedra, corners with four SBa3Sm2 square pyramids, edges with three SBa4Cd2 octahedra, and edges with three SBa3Sm2 square pyramids. The corner-sharing octahedral tilt angles are 54°. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+, one Sm3+, and two equivalent Cd2+ atoms. In the sixth S2- site, S2- is bonded to four Ba2+ and one Cd2+ atom to form distorted SBa4Cd square pyramids that share corners with two equivalent SBa4SmCd octahedra, corners with two equivalent SBa2SmCd2 square pyramids, corners with four equivalent SBa3Sm2 trigonal bipyramids, an edgeedge with one SBa4SmCd octahedra, edges with two equivalent SBa4Cd square pyramids, and an edgeedge with one SBa3Sm2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. In the seventh S2- site, S2- is bonded to four Ba2+ and two Cd2+ atoms to form distorted SBa4Cd2 octahedra that share corners with six SBa4SmCd octahedra, corners with six SBa3Sm2 square pyramids, edges with two equivalent SBa4Cd2 octahedra, edges with two SBa2SmCd2 square pyramids, and faces with two SBa4SmCd octahedra. The corner-sharing octahedra tilt angles range from 41–58°. In the eighth S2- site, S2- is bonded to four Ba2+, one Sm3+, and one Cd2+ atom to form SBa4SmCd octahedra that share corners with four SBa4Cd2 octahedra, corners with two equivalent SBa4Cd square pyramids, edges with three SBa4SmCd octahedra, edges with three SBa3Sm2 square pyramids, edges with two equivalent SBa3Sm2 trigonal bipyramids, and a faceface with one SBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Sm3+, and one Cd2+ atom. In the tenth S2- site, S2- is bonded to three Ba2+, two equivalent Sm3+, and one Cd2+ atom to form SBa3Sm2Cd octahedra that share corners with six SBa4Cd2 octahedra, edges with three SBa4SmCd octahedra, edges with four SBa3Sm2 square pyramids, and a faceface with one SBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 21–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(SbS2)2 by Materials Project

MnSb2S4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MnSb2S4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with six equivalent SbS5 square pyramids. There are two shorter (2.56 Å) and four longer (2.61 Å) Mn–S bond lengths. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–S bond distances ranging from 2.51–3.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SMn2Sb3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgB(CN)4 by Materials Project

BAg(CN)4 is Tetraauricupride structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one boron, metallic molecule and one Ag(CN)4 cluster. In the Ag(CN)4 cluster, Ag1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Ag–N bond lengths are 2.26 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Ag1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(GePd)4 by Materials Project

Yb3Pd4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six Ge atoms to form distorted edge-sharing YbGe6 octahedra. There are two shorter (3.07 Å) and four longer (3.12 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six equivalent Pd and six Ge atoms. There are four shorter (3.08 Å) and two longer (3.11 Å) Yb–Pd bond lengths. There are two shorter (2.98 Å) and four longer (3.02 Å) Yb–Ge bond lengths. Pd is bonded in a 12-coordinate geometry to three equivalent Yb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.59–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Yb and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbO2 by Materials Project

KSbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.12 Å. Sb3+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.22 Å) Sb–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSbO2 by Materials Project

RbSbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.31 Å. Sb3+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.21 Å) Sb–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗