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DOE OSTI2020

Materials Data on BiB5 by Materials Project

B5Bi crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two B5Bi clusters. there are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to three B+0.60- and one Bi3+ atom. There is two shorter (1.66 Å) and one longer (1.72 Å) B–B bond length. The B–Bi bond length is 2.61 Å. In the second B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to three B+0.60- and one Bi3+ atom. There is one shorter (1.63 Å) and one longer (1.74 Å) B–B bond length. The B–Bi bond length is 2.35 Å. In the third B+0.60- site, B+0.60- is bonded in a 4-coordinate geometry to three B+0.60- and one Bi3+ atom. There is one shorter (1.64 Å) and two longer (1.69 Å) B–B bond length. The B–Bi bond length is 2.33 Å. In the fourth B+0.60- site, B+0.60- is bonded in a 4-coordinate geometry to three B+0.60- and one Bi3+ atom. There is one shorter (1.69 Å) and one longer (1.70 Å) B–B bond length. The B–Bi bond length is 2.48 Å. In the fifth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to four B+0.60- and one Bi3+ atom. There are a spread of B–B bond distances ranging from 1.65–1.78 Å. The B–Bi bond length is 2.51 Å. In the sixth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There is one shorter (1.58 Å) and one longer (1.74 Å) B–B bond length. In the seventh B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to five B+0.60- and one Bi3+ atom. There is one shorter (1.81 Å) and one longer (1.97 Å) B–B bond length. The B–Bi bond length is 2.55 Å. In the eighth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There is one shorter (1.59 Å) and one longer (1.75 Å) B–B bond length. In the ninth B+0.60- site, B+0.60- is bonded in a 2-coordinate geometry to four B+0.60- and one Bi3+ atom. The B–B bond length is 1.77 Å. The B–Bi bond length is 2.45 Å. In the tenth B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to five B+0.60- atoms. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted single-bond geometry to three B+0.60- atoms. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four B+0.60- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16ScAl12 by Materials Project

Mg16ScAl12 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three Mg, one Sc, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Sc bond length is 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.14 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Sc, and six Al atoms. There are two shorter (3.03 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Sc bond length is 3.53 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.26 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Sc, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. The Mg–Sc bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.22 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Sc, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. The Mg–Sc bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.15 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.15 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.22 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Sc, and five Al atoms. The Mg–Sc bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. Sc is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Sc–Al bond distances ranging from 2.91–3.06 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sc, and three Al atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sc, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.78 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sc, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.77 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(VGa2)2 by Materials Project

Er(VGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form a mixture of distorted edge and face-sharing ErGa12 cuboctahedra. There are four shorter (2.83 Å) and eight longer (3.20 Å) Er–Ga bond lengths. V is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both V–V bond lengths are 2.62 Å. All V–Ga bond lengths are 2.72 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent V, and four equivalent Ga atoms. There are two shorter (2.61 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent V, and four Ga atoms. There are two shorter (2.61 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent V, and four Ga atoms. There are two shorter (2.61 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent V, and four Ga atoms. There are two shorter (2.61 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent V, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent V, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti20(Sb3Se)3 by Materials Project

Ti20(Sb3Se)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are thirteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are three shorter (2.79 Å) and one longer (2.80 Å) Ti–Sb bond lengths. The Ti–Se bond length is 2.69 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are two shorter (2.79 Å) and two longer (2.93 Å) Ti–Sb bond lengths. The Ti–Se bond length is 2.54 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Ti–Sb bond distances ranging from 2.72–2.91 Å. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to four Sb and two equivalent Se atoms. There are a spread of Ti–Sb bond distances ranging from 2.80–2.86 Å. There are one shorter (2.58 Å) and one longer (3.00 Å) Ti–Se bond lengths. In the fifth Ti site, Ti is bonded in a 2-coordinate geometry to three Sb and two Se atoms. There are a spread of Ti–Sb bond distances ranging from 2.90–2.96 Å. There are one shorter (2.62 Å) and one longer (2.64 Å) Ti–Se bond lengths. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.76–2.91 Å. The Ti–Se bond length is 2.60 Å. In the seventh Ti site, Ti is bonded to four Sb and one Se atom to form distorted face-sharing TiSb4Se square pyramids. There are two shorter (2.78 Å) and two longer (2.80 Å) Ti–Sb bond lengths. The Ti–Se bond length is 2.70 Å. In the eighth Ti site, Ti is bonded to five Sb atoms to form distorted face-sharing TiSb5 square pyramids. There are a spread of Ti–Sb bond distances ranging from 2.79–2.81 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.79–2.92 Å. The Ti–Se bond length is 2.56 Å. In the tenth Ti site, Ti is bonded to five Sb and one Se atom to form distorted face-sharing TiSb5Se octahedra. There are a spread of Ti–Sb bond distances ranging from 2.79–2.83 Å. The Ti–Se bond length is 2.76 Å. In the eleventh Ti site, Ti is bonded in a 6-coordinate geometry to five Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.80–3.00 Å. The Ti–Se bond length is 2.60 Å. In the twelfth Ti site, Ti is bonded in a 2-coordinate geometry to three Sb and two Se atoms. There are two shorter (2.89 Å) and one longer (2.96 Å) Ti–Sb bond lengths. There are one shorter (2.62 Å) and one longer (2.64 Å) Ti–Se bond lengths. In the thirteenth Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.76–2.95 Å. The Ti–Se bond length is 2.60 Å. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to eight Ti atoms. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Mn3Ga2Si by Materials Project

Gd3Mn3SiGa2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.20–3.35 Å. There are one shorter (2.97 Å) and two longer (2.99 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.22–3.38 Å. There are one shorter (2.97 Å) and two longer (2.98 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.19–3.37 Å. There are one shorter (2.96 Å) and two longer (3.00 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. There are one shorter (2.86 Å) and one longer (2.91 Å) Mn–Mn bond lengths. There are two shorter (2.66 Å) and one longer (2.82 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.71 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. The Mn–Mn bond length is 2.85 Å. There are two shorter (2.65 Å) and one longer (2.83 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.74 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. There are two shorter (2.66 Å) and one longer (2.79 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.74 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Gd and six Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Gd and three Mn atoms. Si is bonded in a 9-coordinate geometry to six Gd and three Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH18C4SN8O9 by Materials Project

MgC4N8H18SO9 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MgC4N8H18SO9 clusters. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are eight inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the eighth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3C10SO10 by Materials Project

Fe3C9SO9CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four Fe3C9SO9 clusters. In each Fe3C9SO9 cluster, there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one S2- atom. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.24 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to three C+1.60+ and one S2- atom. There is one shorter (1.79 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.24 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one S2- atom. There is one shorter (1.78 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–S bond length is 2.25 Å. There are nine inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Cr3Si7Ni16 by Materials Project

Mn3Cr3Ni16Si7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr2+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are two shorter (2.80 Å) and two longer (2.83 Å) Cr–Si bond lengths. Mn2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.85 Å) and two longer (2.86 Å) Mn–Si bond lengths. There are eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.27 Å. In the second Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Ni–Si bond lengths are 2.26 Å. In the third Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.26 Å. In the fourth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Ni–Si bond lengths are 2.27 Å. In the fifth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.48 Å) Ni–Si bond lengths. In the sixth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.45 Å. In the seventh Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.43 Å) Ni–Si bond lengths. In the eighth Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.47 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight Ni1+ atoms. In the second Si4- site, Si4- is bonded to two equivalent Cr2+, two equivalent Mn2+, and eight Ni1+ atoms to form a mixture of face and corner-sharing SiMn2Cr2Ni8 cuboctahedra. In the third Si4- site, Si4- is bonded to two equivalent Cr2+, two equivalent Mn2+, and eight Ni1+ atoms to form a mixture of face and corner-sharing SiMn2Cr2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Fe2CuP4(H8O13)2 by Materials Project

Fe2CuAl4P4(H5O11)2(H2O)2H2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen hydrate molecules, two water molecules, and one Fe2CuAl4P4(H5O11)2 cluster. In the Fe2CuAl4P4(H5O11)2 cluster, Fe+2.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) Fe–O bond length. Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Cu–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.47 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.14–1.99 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.36–1.86 Å. There are five inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.16 Å. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.15 Å. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.25 Å. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.32 Å. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.25 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Al3+, and one H+0.88+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H+0.88+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H+0.88+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, one Al3+, and two H+0.88+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCr(Ni2Sn)2 by Materials Project

CrMn(Ni2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are six shorter (2.63 Å) and two longer (2.64 Å) Cr–Ni bond lengths. All Cr–Sn bond lengths are 3.03 Å. Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are two shorter (2.62 Å) and six longer (2.63 Å) Mn–Ni bond lengths. All Mn–Sn bond lengths are 3.04 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Cr, three equivalent Mn, and four equivalent Sn atoms. The Ni–Cr bond length is 2.64 Å. There are one shorter (2.63 Å) and three longer (2.64 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Cr, three equivalent Mn, and four equivalent Sn atoms. There are one shorter (2.63 Å) and three longer (2.64 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. All Ni–Cr bond lengths are 2.63 Å. The Ni–Mn bond length is 2.62 Å. There are three shorter (2.62 Å) and one longer (2.63 Å) Ni–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to three equivalent Cr, three equivalent Mn, and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaRe3H9(S2O3)2 by Materials Project

CaRe3H9(S2O3)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one CaRe3H9(S2O3)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.63 Å) Ca–O bond lengths. Re3+ is bonded to four S2- and one O2- atom to form distorted edge-sharing ReS4O square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–O bond length is 2.10 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Re3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Re3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17Pb4 by Materials Project

Li17Pb4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Pb atoms. There are three shorter (2.91 Å) and three longer (3.06 Å) Li–Li bond lengths. All Li–Pb bond lengths are 2.93 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to six Li and four Pb atoms. All Li–Li bond lengths are 2.66 Å. There are three shorter (2.99 Å) and one longer (3.04 Å) Li–Pb bond lengths. In the third Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Pb atoms. There are four shorter (2.86 Å) and one longer (2.87 Å) Li–Li bond lengths. There are a spread of Li–Pb bond distances ranging from 3.02–3.22 Å. In the fourth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Pb atoms. The Li–Li bond length is 2.86 Å. There are one shorter (2.89 Å) and two longer (3.14 Å) Li–Pb bond lengths. In the fifth Li site, Li is bonded in a bent 150 degrees geometry to two Li and two Pb atoms. Both Li–Li bond lengths are 3.00 Å. There are one shorter (2.84 Å) and one longer (2.85 Å) Li–Pb bond lengths. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three Li and three Pb atoms. The Li–Li bond length is 2.84 Å. There are a spread of Li–Pb bond distances ranging from 2.89–3.04 Å. In the seventh Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Pb atoms. There are three shorter (2.84 Å) and three longer (3.00 Å) Li–Li bond lengths. All Li–Pb bond lengths are 3.04 Å. In the eighth Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Li–Li bond lengths are 2.58 Å. All Li–Pb bond lengths are 2.89 Å. In the ninth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Pb atoms. All Li–Li bond lengths are 2.86 Å. There are one shorter (2.95 Å) and three longer (3.16 Å) Li–Pb bond lengths. In the tenth Li site, Li is bonded in a distorted trigonal planar geometry to four Li and three Pb atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Li–Pb bond lengths. In the eleventh Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Pb atoms. All Li–Li bond lengths are 2.88 Å. All Li–Pb bond lengths are 2.92 Å. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Pb atoms. There are one shorter (2.92 Å) and two longer (3.05 Å) Li–Pb bond lengths. In the thirteenth Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Pb atoms. All Li–Pb bond lengths are 3.03 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to thirteen Li atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to thirteen Li atoms. In the fourth Pb site, Pb is bonded in a 2-coordinate geometry to thirteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH30Pt2C10I2NCl2 by Materials Project

Pt2C9PNH28I2CH2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules and four Pt2C9PNH28I2 clusters. In each Pt2C9PNH28I2 cluster, there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three C+2.40-, one N3-, and two I1- atoms to form distorted PtC3I2N octahedra that share a cornercorner with one PC3N tetrahedra and a faceface with one PtC3I2N octahedra. There are one shorter (2.06 Å) and two longer (2.07 Å) Pt–C bond lengths. The Pt–N bond length is 2.37 Å. There are one shorter (2.84 Å) and one longer (2.86 Å) Pt–I bond lengths. In the second Pt2- site, Pt2- is bonded to three C+2.40-, one N3-, and two I1- atoms to form distorted PtC3I2N octahedra that share a cornercorner with one PC3N tetrahedra and a faceface with one PtC3I2N octahedra. There are one shorter (2.06 Å) and two longer (2.07 Å) Pt–C bond lengths. The Pt–N bond length is 2.36 Å. There are one shorter (2.83 Å) and one longer (2.86 Å) Pt–I bond lengths. There are nine inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifth C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixth C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the seventh C+2.40- site, C+2.40- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighth C+2.40- site, C+2.40- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the ninth C+2.40- site, C+2.40- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. P5+ is bonded to three C+2.40- and one N3- atom to form PC3N tetrahedra that share corners with two PtC3I2N octahedra. The corner-sharing octahedra tilt angles range from 53–55°. The P–N bond length is 1.65 Å. N3- is bonded in a 2-coordinate geometry to two Pt2-, one P5+, and one H1+ atom. The N–H bond length is 1.03 Å. There are twenty-eight 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 C+2.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Pt2- atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co9Mo by Materials Project

V2MoCo9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with three equivalent MoCo12 cuboctahedra, corners with six equivalent VCo12 cuboctahedra, corners with six CoV3Co8Mo cuboctahedra, edges with twenty-one CoV3Co8Mo cuboctahedra, faces with three equivalent MoCo12 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with twelve CoV3Co8Mo cuboctahedra. There are a spread of V–Co bond distances ranging from 2.47–2.53 Å. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoV3Co8Mo cuboctahedra, edges with eighteen CoV3Co8Mo cuboctahedra, faces with four equivalent VCo12 cuboctahedra, faces with four equivalent MoCo12 cuboctahedra, and faces with twelve CoV3Co8Mo cuboctahedra. There are six shorter (2.51 Å) and six longer (2.52 Å) V–Co bond lengths. Mo is bonded to twelve Co atoms to form MoCo12 cuboctahedra that share corners with three equivalent VCo12 cuboctahedra, corners with six equivalent MoCo12 cuboctahedra, corners with six equivalent CoV3Co8Mo cuboctahedra, edges with twenty-one CoV3Co8Mo cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoV3Co8Mo cuboctahedra. There are a spread of Mo–Co bond distances ranging from 2.50–2.56 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to three V, one Mo, and eight Co atoms to form distorted CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with three equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. The Co–V bond length is 2.51 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.60 Å. In the second Co site, Co is bonded to three V, one Mo, and eight Co atoms to form distorted CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with three equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.60 Å. In the third Co site, Co is bonded to three V, one Mo, and eight Co atoms to form distorted CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with three equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. There are two shorter (2.46 Å) and two longer (2.50 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to two V, two equivalent Mo, and eight Co atoms to form distorted CoV2Co8Mo2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.58 Å. In the fifth Co site, Co is bonded to three V, one Mo, and eight Co atoms to form CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with two equivalent MoCo12 cuboctahedra, corners with fourteen CoV3Co8Mo cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoV3Co8Mo cuboctahedra. There are three shorter (2.49 Å) and two longer (2.54 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to two V, two equivalent Mo, and eight Co atoms to form distorted CoV2Co8Mo2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. There are one shorter (2.47 Å) and one longer (2.51 Å) Co–V bond lengths. Both Co–Mo bond lengths are 2.52 Å. There are a spread of Co–Co bond distances ranging from 2.45–2.58 Å. In the seventh Co site, Co is bonded to three V, one Mo, and eight Co atoms to form CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with two equivalent MoCo12 cuboctahedra, corners with fourteen CoV3Co8Mo cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoV3Co8Mo cuboctahedra. The Co–V bond length is 2.53 Å. There are a spread of Co–Co bond distances ranging from 2.46–2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaFe4Co8Si3 by Materials Project

Fe4Co8GaSi3 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are a spread of Fe–Co bond distances ranging from 2.40–2.45 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are a spread of Fe–Co bond distances ranging from 2.43–2.51 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe, three equivalent Ga, and one Si atom. There are three shorter (2.43 Å) and one longer (2.51 Å) Co–Fe bond lengths. All Co–Ga bond lengths are 2.47 Å. The Co–Si bond length is 2.39 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe and four Si atoms. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Si bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Si atoms. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Si bond lengths. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe, three equivalent Ga, and one Si atom. All Co–Ga bond lengths are 2.47 Å. The Co–Si bond length is 2.39 Å. In the fifth Co site, Co is bonded in a body-centered cubic geometry to four Fe, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.51 Å. All Co–Si bond lengths are 2.43 Å. In the sixth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe, three equivalent Ga, and one Si atom. All Co–Ga bond lengths are 2.47 Å. The Co–Si bond length is 2.39 Å. In the seventh Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe and four Si atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Co–Fe bond lengths. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Si bond lengths. In the eighth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe and four Si atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Co–Fe bond lengths. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Si bond lengths. Ga is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to eight Co atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CuB2(HO)12 by Materials Project

Ca2CuB2(HO)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Cu2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Cu2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pd by Materials Project

Mg16PdAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.12–3.24 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.13 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Pd, and six Al atoms. There are two shorter (3.08 Å) and two longer (3.21 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 2.98 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.33 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and six Al atoms. Both Mg–Mg bond lengths are 3.00 Å. The Mg–Pd bond length is 2.86 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Pd, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.28 Å. The Mg–Pd bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.11 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.19 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, one Pd, and five Al atoms. There are one shorter (3.09 Å) and one longer (3.22 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 2.82 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.16 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pd, and five Al atoms. The Mg–Mg bond length is 3.16 Å. The Mg–Pd bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.23 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.09 Å. Pd is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.63 Å) and two longer (2.66 Å) Pd–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to seven Mg, one Pd, and three Al atoms. There are one shorter (2.71 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.74 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.67 Å) and one longer (2.75 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.73 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.70 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Pd, and three Al atoms. The Al–Al bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmH16C4N11O13 by Materials Project

TmC4H16(NO)10NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and two TmC4H16(NO)10 clusters. In each TmC4H16(NO)10 cluster, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.49 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.82- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are ten inequivalent N+0.82- sites. In the first N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the sixth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the seventh N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the eighth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the ninth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the tenth N+0.82- site, N+0.82- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.82- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+0.82- atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+0.82- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+0.82- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N+0.82- atom.

36 MATERIALS SCIENCE↗