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DOE OSTI2019

Materials Data on B20H30C3N2 by Materials Project

B11H9(BH)8BNH3C3H7NH3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four azaniumylboron molecules, thirty-two boranediylradical molecules, four trimethylazanium molecules, and four B11H9 clusters. In each B11H9 cluster, there are eleven inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to two B+0.60- and one H1+ atom. There is one shorter (1.69 Å) and one longer (1.82 Å) B–B bond length. The B–H bond length is 1.20 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H1+ atom. The B–B bond length is 1.81 Å. The B–H bond length is 1.20 Å. In the third B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to seven B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.69–1.92 Å. In the fourth B+0.60- site, B+0.60- is bonded in a distorted hexagonal planar geometry to six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.68–1.75 Å. In the fifth B+0.60- site, B+0.60- is bonded in a single-bond geometry to one B+0.60- and one H1+ atom. The B–H bond length is 1.19 Å. In the sixth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to two B+0.60- and one H1+ atom. The B–H bond length is 1.20 Å. In the seventh B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H1+ atom. The B–H bond length is 1.20 Å. In the eighth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H1+ atom. The B–H bond length is 1.19 Å. In the ninth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H1+ atom. The B–H bond length is 1.20 Å. In the tenth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H1+ atom. The B–H bond length is 1.20 Å. In the eleventh B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H1+ atom. The B–H bond length is 1.20 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.12 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.20 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.16 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.05 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.11 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.99 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.08 Å. In the eighth Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.05 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.97 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.95 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.51 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.67 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are three shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.89 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. Both Si–Si bond lengths are 2.45 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.42 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.26 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.16 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.17 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.99 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.14 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.21 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.14 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.09 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.43 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.45 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.51 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.45 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are two shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.43 Å) and one longer (2.47 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to five Mg and two Si atoms to form distorted corner-sharing SiMg5Si2 pentagonal bipyramids. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.36 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighteenth Si site, Si is bonded to five Mg and two Si atoms to form distorted corner-sharing SiMg5Si2 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on SrTe5O11 by Materials Project

SrTeO3(TeO2)4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one SrTeO3 sheet oriented in the (0, 0, 1) direction and one TeO2 sheet oriented in the (0, 0, 1) direction. In the SrTeO3 sheet, there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.49 Å) and two longer (2.54 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Sr–O bond lengths. Te4+ is bonded to four O2- atoms to form distorted corner-sharing TeO4 trigonal pyramids. There are a spread of Te–O bond distances ranging from 1.93–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of edge and corner-sharing OSr3Te tetrahedra. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and one Te4+ atom. In the TeO2 sheet, there are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.83–2.12 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–2.14 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Te–O bond distances ranging from 1.96–2.94 Å. In the fourth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent TeO8 hexagonal bipyramids and edges with two equivalent TeO6 octahedra. There are two shorter (2.17 Å) and four longer (2.41 Å) Te–O bond lengths. In the fifth Te4+ site, Te4+ is bonded to eight O2- atoms to form TeO8 hexagonal bipyramids that share corners with four equivalent TeO6 octahedra and edges with two equivalent TeO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Te–O bond distances ranging from 2.26–2.48 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Te4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr2Co9 by Materials Project

YZr2Co9 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four Zr and twelve Co atoms. There are three shorter (3.11 Å) and one longer (3.35 Å) Y–Zr bond lengths. There are a spread of Y–Co bond distances ranging from 2.81–3.05 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Y and twelve Co atoms. There are a spread of Zr–Co bond distances ranging from 2.77–3.11 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to one Y and eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.80–3.11 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y, three Zr, and seven Co atoms to form distorted CoY2Zr3Co7 cuboctahedra that share corners with twenty-one CoY2Zr3Co7 cuboctahedra, edges with twelve CoZr3Co6 cuboctahedra, and faces with sixteen CoY2Zr3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.50 Å. In the second Co site, Co is bonded to one Y, four Zr, and seven Co atoms to form distorted CoYZr4Co7 cuboctahedra that share corners with twenty-one CoY2Zr3Co7 cuboctahedra, edges with twelve CoZr3Co6 cuboctahedra, and faces with sixteen CoY2Zr3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.47 Å. In the third Co site, Co is bonded to three equivalent Zr and six Co atoms to form a mixture of distorted edge, corner, and face-sharing CoZr3Co6 cuboctahedra. In the fourth Co site, Co is bonded to three equivalent Zr and six Co atoms to form a mixture of distorted edge, corner, and face-sharing CoZr3Co6 cuboctahedra. In the fifth Co site, Co is bonded to three equivalent Y, three equivalent Zr, and six Co atoms to form CoY3Zr3Co6 cuboctahedra that share corners with eighteen CoY2Zr3Co7 cuboctahedra, edges with six equivalent CoY3Zr3Co6 cuboctahedra, and faces with twenty CoY2Zr3Co7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Fe3Si5 by Materials Project

U2Fe3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U3+ is bonded in a 11-coordinate geometry to one Fe2+ and ten Si+2.40- atoms. The U–Fe bond length is 2.79 Å. There are a spread of U–Si bond distances ranging from 2.87–3.11 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one U3+ and five Si+2.40- atoms. There are a spread of Fe–Si bond distances ranging from 2.28–2.40 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.55 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent U3+, three Fe2+, and two Si+2.40- atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent U3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.74 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent U3+, four equivalent Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.75 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent U3+, three Fe2+, and four Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Nb16Bi47 by Materials Project

Nb16Bi47 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 9-coordinate geometry to two equivalent Nb and seven Bi atoms. Both Nb–Nb bond lengths are 2.70 Å. There are a spread of Nb–Bi bond distances ranging from 3.08–3.44 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Nb and six Bi atoms. There are a spread of Nb–Bi bond distances ranging from 3.03–3.11 Å. In the third Nb site, Nb is bonded in a body-centered cubic geometry to eight Bi atoms. There are four shorter (3.00 Å) and four longer (3.18 Å) Nb–Bi bond lengths. In the fourth Nb site, Nb is bonded in a 7-coordinate geometry to two equivalent Nb and five Bi atoms. Both Nb–Nb bond lengths are 2.62 Å. There are a spread of Nb–Bi bond distances ranging from 3.01–3.45 Å. In the fifth Nb site, Nb is bonded in a 8-coordinate geometry to ten Bi atoms. There are a spread of Nb–Bi bond distances ranging from 3.02–3.85 Å. There are ten inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three Nb and one Bi atom. The Bi–Bi bond length is 3.54 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two Nb and three Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.17–3.36 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to three Nb and three Bi atoms. The Bi–Bi bond length is 3.19 Å. In the fourth Bi site, Bi is bonded in a 2-coordinate geometry to three Nb and three Bi atoms. There are one shorter (3.15 Å) and two longer (3.22 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to three equivalent Nb and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.43 Å. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to one Nb and six Bi atoms. The Bi–Bi bond length is 3.60 Å. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to eight Bi atoms. In the eighth Bi site, Bi is bonded in a 6-coordinate geometry to three Nb and three Bi atoms. There are one shorter (3.28 Å) and two longer (3.32 Å) Bi–Bi bond lengths. In the ninth Bi site, Bi is bonded in a distorted hexagonal bipyramidal geometry to eight equivalent Bi atoms. All Bi–Bi bond lengths are 3.41 Å. In the tenth Bi site, Bi is bonded in a 2-coordinate geometry to two Nb and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.05 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.19 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.89 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. In the fifth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.01 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.90 Å. In the seventh Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.10 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.42 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.51 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.45 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.38 Å) and one longer (2.50 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.52 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are one shorter (2.37 Å) and one longer (2.52 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThZn11 by Materials Project

ThZn11 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to eighteen Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.24–3.37 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to one Th and eleven Zn atoms to form a mixture of face, edge, and corner-sharing ZnThZn11 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.90 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Th and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.95 Å. In the third Zn site, Zn is bonded in a 8-coordinate geometry to eight Zn atoms. All Zn–Zn bond lengths are 2.74 Å. In the fourth Zn site, Zn is bonded to four equivalent Th and eight Zn atoms to form ZnTh4Zn8 cuboctahedra that share corners with four equivalent ZnTh4Zn8 cuboctahedra, edges with two equivalent ZnTh4Zn8 cuboctahedra, and faces with ten ZnThZn11 cuboctahedra. All Zn–Zn bond lengths are 2.57 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Th and eight Zn atoms. There are one shorter (2.45 Å) and one longer (2.67 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a hexagonal planar geometry to six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Sn3 by Materials Project

Ta2Sn3 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and six Sn atoms. Both Ta–Ta bond lengths are 2.88 Å. There are a spread of Ta–Sn bond distances ranging from 2.83–2.95 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and six Sn atoms. There are a spread of Ta–Sn bond distances ranging from 2.87–2.99 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Ta atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to four Ta and three Sn atoms. There are one shorter (2.87 Å) and two longer (2.98 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a distorted hexagonal planar geometry to four Ta and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB11 by Materials Project

LiB11 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to twenty B atoms. There are four shorter (2.37 Å) and sixteen longer (2.61 Å) Li–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There is two shorter (1.79 Å) and four longer (1.82 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. There are a spread of B–B bond distances ranging from 1.79–1.96 Å. In the third B site, B is bonded in a 2-coordinate geometry to two equivalent Li and eight B atoms. There are a spread of B–B bond distances ranging from 1.79–2.26 Å. In the fourth B site, B is bonded in a distorted hexagonal bipyramidal geometry to eight B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB11 by Materials Project

LiB11 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li is bonded in a 9-coordinate geometry to nine B atoms. There are three shorter (2.42 Å) and six longer (2.44 Å) Li–B bond lengths. There are eleven inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Li and six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.87 Å. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. There are a spread of B–B bond distances ranging from 1.74–1.99 Å. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. There are a spread of B–B bond distances ranging from 1.74–1.99 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. All B–B bond lengths are 1.78 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to seven B atoms. Both B–B bond lengths are 1.84 Å. In the seventh B site, B is bonded in a 7-coordinate geometry to seven B atoms. There is one shorter (1.84 Å) and two longer (1.87 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. Both B–Li bond lengths are 2.44 Å. There are a spread of B–B bond distances ranging from 1.74–1.99 Å. In the ninth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.77–1.99 Å. In the tenth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.77–1.87 Å. In the eleventh B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. Both B–Li bond lengths are 2.44 Å. There are a spread of B–B bond distances ranging from 1.74–1.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNaY2(PO4)2 by Materials Project

NaBaY2(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with six equivalent YO7 hexagonal pyramids. There are six shorter (2.67 Å) and six longer (3.11 Å) Ba–O bond lengths. Y3+ is bonded to seven O2- atoms to form YO7 hexagonal pyramids that share corners with six equivalent YO7 hexagonal pyramids, a cornercorner with one PO4 tetrahedra, edges with three equivalent PO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. There are one shorter (2.49 Å) and six longer (2.73 Å) Y–O bond lengths. P+3.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one YO7 hexagonal pyramid, edges with three equivalent BaO12 cuboctahedra, and edges with three equivalent YO7 hexagonal pyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Y3+, and one P+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, two equivalent Y3+, and one P+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(AlNi3)2 by Materials Project

Dy3(Ni3Al)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.78 Å) and four longer (3.01 Å) Dy–Ni bond lengths. All Dy–Al bond lengths are 3.17 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Dy, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.57 Å. Both Ni–Al bond lengths are 2.47 Å. Al is bonded in a distorted hexagonal planar geometry to six equivalent Dy and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(AlNi3)2 by Materials Project

Er3(Ni3Al)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) Er–Ni bond lengths. All Er–Al bond lengths are 3.15 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Er, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.46 Å. Al is bonded in a distorted hexagonal planar geometry to six equivalent Er and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4H5 by Materials Project

B4H5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B13H17 clusters. In each B13H17 cluster, there are thirteen inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.72 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.91 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.32 Å. In the fifth B site, B is bonded in a water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.35 Å) B–H bond length. In the sixth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the seventh B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the eighth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the ninth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.19 Å. In the tenth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the eleventh B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.37 Å. In the twelfth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.37 Å. In the thirteenth B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are seventeen inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in an L-shaped geometry to two B atoms. In the third H site, H is bonded in an L-shaped geometry to two B atoms. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in a single-bond geometry to one B atom. In the twelfth H site, H is bonded in a single-bond geometry to one B atom. In the thirteenth H site, H is bonded in a single-bond geometry to one B atom. In the fourteenth H site, H is bonded in a single-bond geometry to one B atom. In the fifteenth H site, H is bonded in a single-bond geometry to one B atom. In the sixteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventeenth H site, H is bonded in an L-shaped geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGaCu2 by Materials Project

SrCu2Ga crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr is bonded in a 2-coordinate geometry to eight equivalent Cu atoms. There are two shorter (3.03 Å) and six longer (3.38 Å) Sr–Cu bond lengths. Cu is bonded in a 10-coordinate geometry to four equivalent Sr, three equivalent Cu, and three equivalent Ga atoms. All Cu–Cu bond lengths are 2.58 Å. All Cu–Ga bond lengths are 2.50 Å. Ga is bonded in a distorted hexagonal planar geometry to six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(AlNi3)2 by Materials Project

Ho3(Ni3Al)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.77 Å) and four longer (3.00 Å) Ho–Ni bond lengths. All Ho–Al bond lengths are 3.16 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Ho, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.46 Å. Al is bonded in a distorted hexagonal planar geometry to six equivalent Ho and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗