Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “hexagonal geometry”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrFe3Sb2(PO4)6 by Materials Project

CrFe3Sb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.06 Å) Cr–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.13 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.13 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Fe–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.41 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.35 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on V3CrSn2(PO4)6 by Materials Project

V3CrSn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.02 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.03 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.04 Å) V–O bond length. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.05 Å) Cr–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.56 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.53 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr2+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFe3Sn2(PO4)6 by Materials Project

TiFe3Sn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.02 Å) Ti–O bond length. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.10 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.16 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.56 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.37 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Sn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3CrSb2(PO4)6 by Materials Project

Ti3CrSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.09 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.07 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.08 Å) Ti–O bond lengths. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.09 Å) Cr–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.37 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.41 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+, one Sb, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3As by Materials Project

Hg3As crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Hg3As sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a distorted hexagonal planar geometry to four equivalent Hg1+ and two equivalent As3- atoms. All Hg–Hg bond lengths are 3.06 Å. Both Hg–As bond lengths are 3.06 Å. As3- is bonded in a hexagonal planar geometry to six equivalent Hg1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K2CaZrH16(CO3)8 by Materials Project

K2CaZrH16(CO3)8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.86 Å) and four longer (2.96 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.83 Å) and four longer (2.89 Å) K–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.55 Å) Ca–O bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.25 Å) Zr–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four 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 0.99 Å. In the fourth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Zr4+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3CoSb2(PO4)6 by Materials Project

Fe3CoSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.13 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.11 Å) Fe–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.01 Å) Co–O bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.39 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.35 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mg2Fe2Se3(SO8)3 by Materials Project

Na2Mg2Fe2Se3(SO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.50 Å) and three longer (2.58 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.50 Å) and three longer (2.60 Å) Na–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SeO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.12 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SeO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.11 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent SeO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.06 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent SeO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.06 Å) Fe–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There is two shorter (1.65 Å) and two longer (1.68 Å) Se–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Co7W6 by Materials Project

Co7W6 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three W2Co sheets oriented in the (0, 0, 1) direction and three W2Co3 sheets oriented in the (0, 0, 1) direction. In each W2Co sheet, W is bonded in a distorted hexagonal planar geometry to three equivalent W and three equivalent Co atoms. All W–W bond lengths are 2.65 Å. All W–Co bond lengths are 2.65 Å. Co is bonded in a hexagonal planar geometry to six equivalent W atoms. In each W2Co3 sheet, there are two inequivalent W sites. In the first W site, W is bonded in a 9-coordinate geometry to six equivalent Co atoms. There are three shorter (2.46 Å) and three longer (2.98 Å) W–Co bond lengths. In the second W site, W is bonded in a 6-coordinate geometry to six equivalent Co atoms. All W–Co bond lengths are 2.48 Å. Co is bonded in a 3-coordinate geometry to four W and four equivalent Co atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiV3Sb2(PO4)6 by Materials Project

TiV3Sb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.08 Å) Ti–O bond length. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.12 Å) V–O bond lengths. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.11 Å) V–O bond lengths. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.12 Å) V–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.44 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.44 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Sb, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.67+, one Sb, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Sb, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTe3O8 by Materials Project

UTe3O8 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.85 Å) and six longer (2.46 Å) U–O bond lengths. In the second U4+ site, U4+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.85 Å) and six longer (2.50 Å) U–O bond lengths. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ and three equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd10(B3C4)3 by Materials Project

Nd10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent Nd+2.70+ sites. In the first Nd+2.70+ site, Nd+2.70+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Nd–C bond distances ranging from 2.56–2.97 Å. In the second Nd+2.70+ site, Nd+2.70+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Nd–C bond distances ranging from 2.61–3.04 Å. In the third Nd+2.70+ site, Nd+2.70+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Nd–C bond distances ranging from 2.62–2.94 Å. In the fourth Nd+2.70+ site, Nd+2.70+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Nd–C bond distances ranging from 2.71–2.94 Å. In the fifth Nd+2.70+ site, Nd+2.70+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Nd–C bond distances ranging from 2.60–2.95 Å. There are five inequivalent B+2.33+ sites. In the first B+2.33+ site, B+2.33+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.50 Å. In the second B+2.33+ site, B+2.33+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.49 Å. In the third B+2.33+ site, B+2.33+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.46 Å. In the fourth B+2.33+ site, B+2.33+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.46 Å. In the fifth B+2.33+ site, B+2.33+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.48 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a 2-coordinate geometry to four Nd+2.70+ and two C4- atoms. There is one shorter (1.36 Å) and one longer (1.37 Å) C–C bond length. In the second C4- site, C4- is bonded in a 2-coordinate geometry to four Nd+2.70+ and two B+2.33+ atoms. In the third C4- site, C4- is bonded to five Nd+2.70+ and one C4- atom to form a mixture of edge and corner-sharing CNd5C octahedra. The corner-sharing octahedra tilt angles range from 10–76°. In the fourth C4- site, C4- is bonded to five Nd+2.70+ and one B+2.33+ atom to form a mixture of distorted edge and corner-sharing CNd5B octahedra. The corner-sharing octahedra tilt angles range from 10–76°. In the fifth C4- site, C4- is bonded in a distorted single-bond geometry to five Nd+2.70+, one B+2.33+, and one C4- atom. In the sixth C4- site, C4- is bonded in a distorted bent 150 degrees geometry to five Nd+2.70+ and two B+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCoPt2 by Materials Project

Pt2FeCo crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded in a distorted hexagonal planar geometry to three equivalent Co2+ and three equivalent Pt2- atoms. All Fe–Co bond lengths are 2.37 Å. All Fe–Pt bond lengths are 2.64 Å. Co2+ is bonded in a distorted hexagonal planar geometry to three equivalent Fe2+ and three equivalent Pt2- atoms. All Co–Pt bond lengths are 2.66 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three equivalent Fe2+ and three equivalent Pt2- atoms to form distorted PtFe3Pt3 cuboctahedra that share corners with six equivalent PtCo3Pt9 cuboctahedra and edges with twelve PtFe3Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.94 Å. In the second Pt2- site, Pt2- is bonded to three equivalent Co2+ and nine Pt2- atoms to form distorted PtCo3Pt9 cuboctahedra that share corners with twelve PtFe3Pt3 cuboctahedra, edges with twelve PtFe3Pt3 cuboctahedra, and faces with six equivalent PtCo3Pt9 cuboctahedra. All Pt–Pt bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ti3Cr17Si12 by Materials Project

Ti3Cr17Si12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four Si4- atoms to form distorted edge-sharing TiSi4 tetrahedra. All Ti–Si bond lengths are 2.55 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr+2.12+ and four Si4- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Ti–Cr bond lengths. There are two shorter (2.53 Å) and two longer (2.54 Å) Ti–Si bond lengths. In the third Ti4+ site, Ti4+ is bonded to four Si4- atoms to form distorted edge-sharing TiSi4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Ti–Si bond lengths. There are five inequivalent Cr+2.12+ sites. In the first Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.40–2.69 Å. In the second Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.67 Å. In the third Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.70 Å. In the fourth Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.40–2.68 Å. In the fifth Cr+2.12+ site, Cr+2.12+ is bonded in a distorted hexagonal planar geometry to two equivalent Ti4+ and four Si4- atoms. All Cr–Si bond lengths are 2.50 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Cr+2.12+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.32 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to one Ti4+ and nine Cr+2.12+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to two Ti4+ and eight Cr+2.12+ atoms. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to one Ti4+ and nine Cr+2.12+ atoms. In the fifth Si4- site, Si4- is bonded in a 10-coordinate geometry to two Ti4+ and eight Cr+2.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCoPt2 by Materials Project

CrCoPt2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr2+ is bonded in a distorted hexagonal planar geometry to three equivalent Co2+ and three equivalent Pt2- atoms. All Cr–Co bond lengths are 2.46 Å. All Cr–Pt bond lengths are 2.63 Å. Co2+ is bonded in a distorted hexagonal planar geometry to three equivalent Cr2+ and three equivalent Pt2- atoms. All Co–Pt bond lengths are 2.68 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Cr2+ and three equivalent Pt2- atoms. All Pt–Pt bond lengths are 2.94 Å. In the second Pt2- site, Pt2- is bonded to three equivalent Co2+ and nine Pt2- atoms to form a mixture of distorted face, edge, and corner-sharing PtCo3Pt9 cuboctahedra. All Pt–Pt bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Sn2N2O by Materials Project

Sn2N2O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 9-coordinate geometry to one Sn4+, four N3-, and two O2- atoms. The Sn–Sn bond length is 2.24 Å. There are a spread of Sn–N bond distances ranging from 2.14–2.36 Å. There are one shorter (2.29 Å) and one longer (2.68 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded in a 3-coordinate geometry to three N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 1.60–2.13 Å. The Sn–O bond length is 1.83 Å. In the third Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sn–N bond distances ranging from 2.26–2.57 Å. There are one shorter (2.22 Å) and one longer (2.55 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to one Sn4+, four N3-, and two O2- atoms. The Sn–Sn bond length is 2.22 Å. There are a spread of Sn–N bond distances ranging from 1.83–2.54 Å. There are one shorter (2.14 Å) and one longer (2.32 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded in a 2-coordinate geometry to three N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 2.10–2.32 Å. The Sn–O bond length is 2.70 Å. In the sixth Sn4+ site, Sn4+ is bonded in a hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Sn–N bond distances ranging from 1.91–2.16 Å. There are one shorter (2.04 Å) and one longer (2.16 Å) Sn–O bond lengths. In the seventh Sn4+ site, Sn4+ is bonded in a distorted hexagonal planar geometry to five N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 1.99–2.28 Å. The Sn–O bond length is 2.43 Å. In the eighth Sn4+ site, Sn4+ is bonded in a 1-coordinate geometry to five N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 1.83–2.43 Å. The Sn–O bond length is 2.37 Å. In the ninth Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 1.94–2.20 Å. The Sn–O bond length is 1.90 Å. In the tenth Sn4+ site, Sn4+ is bonded in a 1-coordinate geometry to two N3- and two O2- atoms. There is one shorter (1.50 Å) and one longer (2.36 Å) Sn–N bond length. There are one shorter (2.17 Å) and one longer (2.35 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded in a distorted single-bond geometry to three N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 2.19–2.53 Å. The Sn–O bond length is 1.56 Å. In the twelfth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sn–N bond distances ranging from 2.12–2.22 Å. There are a spread of Sn–O bond distances ranging from 2.10–2.47 Å. In the thirteenth Sn4+ site, Sn4+ is bonded in a 9-coordinate geometry to two Sn4+, five N3-, and two O2- atoms. There are a spread of Sn–N bond distances ranging from 2.24–2.49 Å. There are one shorter (2.26 Å) and one longer (2.57 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sn–N bond distances ranging from 1.98–2.35 Å. There are one shorter (1.84 Å) and one longer (2.51 Å) Sn–O bond lengths. In the fifteenth Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 1.84–2.36 Å. The Sn–O bond length is 2.25 Å. In the sixteenth Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sn–N bond distances ranging from 1.74–2.29 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to four Sn4+ and three N3- atoms. There are a spread of N–N bond distances ranging from 2.33–2.43 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sn4+ and two N3- atoms. The N–N bond length is 2.42 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Sn4+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Sn4+ and one O2- atom. The N–O bond length is 2.20 Å. In the fifth N3- site, N3- is bonded in a 7-coordinate geometry to four Sn4+ and three O2- atoms. There are a spread of N–O bond distances ranging from 1.89–2.48 Å. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to four Sn4+ and one O2- atom. The N–O bond length is 2.82 Å. In the seventh N3- site, N3- is bonded in a 3-coordinate geometry to three Sn4+ and one N3- atom. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to four Sn4+ and one O2- atom. The N–O bond length is 3.02 Å. In the ninth N3- site, N3- is bonded in a 2-coordinate geometry to four Sn4+ atoms. In the tenth N3- site, N3- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to three Sn4+ atoms. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to four Sn4+ atoms. In the thirteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Sn4+, two N3-, and one O2- atom. The N–N bond length is 2.30 Å. The N–O bond length is 2.27 Å. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Sn4+ atoms. In the fifteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Sn4+ and one N3- atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Sn4+ and one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sn4+ and one N3- atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sn4+, one N3-, and two O2- atoms. There are one shorter (2.19 Å) and one longer (2.32 Å) O–O bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sn4+, one N3-, and three O2- atoms. Both O–O bond lengths are 2.42 Å. In the fourth O2- site, O2- is bonded in a 8-coordinate geometry to three Sn4+, one N3-, and one O2- atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sn4+ and one N3- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sn4+, one N3-, and one O2- atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sn4+, one N3-, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(AlNi)5 by Materials Project

Y2(NiAl)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.12 Å. There are a spread of Y–Al bond distances ranging from 3.10–3.30 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.14 Å. There are a spread of Y–Al bond distances ranging from 3.10–3.32 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.13 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.30 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Y–Ni bond distances ranging from 3.07–3.13 Å. There are a spread of Y–Al bond distances ranging from 3.11–3.32 Å. In the fifth Y site, Y is bonded in a distorted hexagonal planar geometry to eight Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.76–3.33 Å. In the sixth Y site, Y is bonded in a distorted hexagonal planar geometry to ten Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.78–3.36 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.47–2.50 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.45–2.51 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.43–2.45 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.46 Å. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.49 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are three shorter (2.47 Å) and three longer (2.50 Å) Ni–Al bond lengths. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.50 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Ni–Al bond lengths. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.45–2.52 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.50 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.46 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.46–2.50 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.47–2.51 Å. In the thirteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ni–Al bond lengths. In the fourteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.57–2.62 Å. In the fifteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.55–2.63 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the tenth Al site, Al is bonded in a 4-coordinate geometry to two Y and four Ni atoms. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and six Ni atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(AlNi)5 by Materials Project

Er2(NiAl)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Er–Ni bond distances ranging from 3.00–3.08 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.26 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Er–Ni bond distances ranging from 3.01–3.11 Å. There are a spread of Er–Al bond distances ranging from 3.05–3.27 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Er–Ni bond distances ranging from 3.00–3.09 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.27 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Er–Ni bond distances ranging from 3.02–3.09 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.26 Å. In the fifth Er site, Er is bonded in a distorted hexagonal planar geometry to eight Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.75–3.29 Å. In the sixth Er site, Er is bonded in a distorted hexagonal planar geometry to ten Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.76–3.31 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are two shorter (2.43 Å) and four longer (2.47 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.48 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.48 Å. There are two shorter (2.40 Å) and two longer (2.43 Å) Ni–Al bond lengths. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.48 Å. There are three shorter (2.39 Å) and one longer (2.43 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.50 Å. There are three shorter (2.38 Å) and one longer (2.43 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.47 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.47 Å. There are two shorter (2.40 Å) and two longer (2.43 Å) Ni–Al bond lengths. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.41–2.48 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.49 Å. There are three shorter (2.39 Å) and one longer (2.44 Å) Ni–Al bond lengths. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.48 Å. There are a spread of Ni–Al bond distances ranging from 2.38–2.43 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.46 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.47 Å. In the thirteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Er, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.54–2.60 Å. In the fourteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Er, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.53–2.60 Å. In the fifteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Er, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.51–2.61 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Er and four Ni atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Er and four Ni atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four Er and four Ni atoms. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Er and four Ni atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two Er and four Ni atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Er and four Ni atoms. In the tenth Al site, Al is bonded in a 4-coordinate geometry to two Er and four Ni atoms. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Er and six Ni atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms.

36 MATERIALS SCIENCE↗