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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Materials Data on Ba3WN4 by Materials Project

Ba3WN4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are eleven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.64–3.23 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.43 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.68–3.19 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.76 Å) and three longer (3.33 Å) Ba–N bond lengths. In the eighth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.68–3.30 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.31 Å. In the tenth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are three shorter (2.85 Å) and three longer (3.11 Å) Ba–N bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are three shorter (2.89 Å) and three longer (3.02 Å) Ba–N bond lengths. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) W–N bond length. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of W–N bond distances ranging from 1.88–1.91 Å. In the third W6+ site, W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) W–N bond length. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one W6+ atom. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the ninth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the eleventh N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr10(B3C4)3 by Materials Project

Pr10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.73–2.96 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.64–3.06 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.65–2.97 Å. In the fourth Pr3+ site, Pr3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.58–3.00 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.63–2.97 Å. There are five inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a linear geometry to two C+3.75- atoms. Both B–C bond lengths are 1.46 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.49 Å. In the third B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.46 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. There are six inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four Pr3+ and two C+3.75- atoms. There is one shorter (1.36 Å) and one longer (1.37 Å) C–C bond length. In the second C+3.75- site, C+3.75- is bonded to five Pr3+ and one B+1.67+ atom to form a mixture of distorted corner and edge-sharing CPr5B octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the third C+3.75- site, C+3.75- is bonded in a distorted bent 150 degrees geometry to five Pr3+ and two B+1.67+ atoms. In the fourth C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four Pr3+ and two B+1.67+ atoms. In the fifth C+3.75- site, C+3.75- is bonded to five Pr3+ and one C+3.75- atom to form a mixture of corner and edge-sharing CPr5C octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the sixth C+3.75- site, C+3.75- is bonded in a distorted single-bond geometry to five Pr3+, one B+1.67+, and one C+3.75- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbO3 by Materials Project

KSbO3 crystallizes in the cubic Pn-3 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 planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.66 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.93 Å) K–O bond lengths. Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to two K1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OK2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B by Materials Project

B is beta Boron structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are fifteen inequivalent B sites. In the first 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 1.75–1.77 Å. In the second B site, B is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of B–B bond distances ranging from 1.76–1.88 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.86 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.85 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.64 Å) and two longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a distorted q6 geometry to nine B atoms. There is three shorter (1.73 Å) and three longer (1.85 Å) B–B bond length. In the seventh B site, B is bonded in a 6-coordinate geometry to six equivalent B atoms. All B–B bond lengths are 1.73 Å. In the eighth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There is two shorter (1.78 Å) and one longer (1.82 Å) B–B bond length. In the ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.70 Å) and one longer (1.83 Å) B–B bond length. In the tenth B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.78 Å. In the eleventh B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.82 Å. In the twelfth B site, B is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of B–B bond distances ranging from 1.76–2.01 Å. In the thirteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.79 Å) and one longer (1.91 Å) B–B bond length. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.86 Å) and one longer (1.92 Å) B–B bond length. In the fifteenth B site, B is bonded in a 8-coordinate geometry to eight B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiO3 by Materials Project

KBiO3 crystallizes in the cubic Pn-3 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 planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.75 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (3.06 Å) K–O bond lengths. Bi5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded to two K1+ and two equivalent Bi5+ atoms to form a mixture of distorted corner and edge-sharing OK2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK2 by Materials Project

K2Cs is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of four cesium molecules and one K framework. In the K framework, there are two inequivalent K sites. In the first K site, K is bonded in a distorted hexagonal planar geometry to six equivalent K atoms. All K–K bond lengths are 4.55 Å. In the second K site, K is bonded in a distorted hexagonal planar geometry to six K atoms. There are two shorter (4.50 Å) and two longer (4.57 Å) K–K bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSn2(PO4)3 by Materials Project

NaSn2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.56 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.07 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSb2Au by Materials Project

LaAuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.24–3.27 Å. Au3+ is bonded in a distorted hexagonal planar geometry to six Sb3- atoms. There are four shorter (3.24 Å) and two longer (3.25 Å) Au–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Au3+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Au3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2DyBi2O9 by Materials Project

K2Ba4Dy2(BiO6)3Bi crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional and consists of one bismuth molecule and one K2Ba4Dy2(BiO6)3 framework. In the K2Ba4Dy2(BiO6)3 framework, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (3.18 Å) K–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.48 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.67 Å) Ba–O bond lengths. Dy3+ is bonded to six O2- atoms to form corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.27 Å) and three longer (2.43 Å) Dy–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.09 Å. In the second Bi5+ site, Bi5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Dy3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and one Dy3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMgFe(SO4)3 by Materials Project

NaMgFe(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.56 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.09 Å) Mg–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.07 Å) Fe–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four 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 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrFeSn(PO4)3 by Materials Project

SrFeSn(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.59 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.06 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.09 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth 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 LiGe2(PO4)3 by Materials Project

LiGe2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.25 Å. In the second Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.27 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.91 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.86 Å) and three longer (1.90 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ge4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9InS12 by Materials Project

V9InS12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.32–2.57 Å. In the second V+2.33+ site, V+2.33+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the third V+2.33+ site, V+2.33+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.56 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All In–S bond lengths are 3.08 Å. In the second In3+ site, In3+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All In–S bond lengths are 3.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.33+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.33+ and one In3+ atom. In the fourth S2- site, S2- is bonded to six V+2.33+ atoms to form distorted face-sharing SV6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K4(BSe)9 by Materials Project

K4(BSe)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one B+0.33- and seven Se+0.11- atoms. The K–B bond length is 3.35 Å. There are a spread of K–Se bond distances ranging from 3.33–3.89 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.20–3.66 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.17–3.67 Å. In the fifth K1+ site, K1+ is bonded to six Se+0.11- atoms to form distorted edge-sharing KSe6 pentagonal pyramids. There are a spread of K–Se bond distances ranging from 3.36–3.54 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to one B+0.33- and seven Se+0.11- atoms. The K–B bond length is 3.37 Å. There are a spread of K–Se bond distances ranging from 3.40–4.09 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to two B+0.33- and seven Se+0.11- atoms. Both K–B bond lengths are 3.54 Å. There are a spread of K–Se bond distances ranging from 3.36–3.98 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to one B+0.33- and six Se+0.11- atoms. The K–B bond length is 3.40 Å. There are a spread of K–Se bond distances ranging from 3.36–3.69 Å. In the ninth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.68 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.99 Å. In the eleventh K1+ site, K1+ is bonded to seven Se+0.11- atoms to form a mixture of distorted corner and face-sharing KSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of K–Se bond distances ranging from 3.29–3.94 Å. In the twelfth K1+ site, K1+ is bonded in a 3-coordinate geometry to two B+0.33- and seven Se+0.11- atoms. There are one shorter (3.53 Å) and one longer (3.56 Å) K–B bond lengths. There are a spread of K–Se bond distances ranging from 3.35–4.03 Å. In the thirteenth K1+ site, K1+ is bonded to six Se+0.11- atoms to form KSe6 octahedra that share a cornercorner with one KSe7 pentagonal bipyramid, an edgeedge with one KSe6 pentagonal pyramid, and a faceface with one KSe7 pentagonal bipyramid. There are a spread of K–Se bond distances ranging from 3.32–3.60 Å. In the fourteenth K1+ site, K1+ is bonded in a 2-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.15–3.71 Å. In the fifteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to one B+0.33- and seven Se+0.11- atoms. The K–B bond length is 3.35 Å. There are a spread of K–Se bond distances ranging from 3.32–3.85 Å. In the sixteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to one B+0.33- and six Se+0.11- atoms. The K–B bond length is 3.43 Å. There are a spread of K–Se bond distances ranging from 3.37–3.70 Å. In the seventeenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.18–3.40 Å. In the eighteenth K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to one B+0.33- and seven Se+0.11- atoms. The K–B bond length is 3.36 Å. There are a spread of K–Se bond distances ranging from 3.40–4.00 Å. In the nineteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to one B+0.33- and seven Se+0.11- atoms. The K–B bond length is 3.37 Å. There are a spread of K–Se bond distances ranging from 3.39–4.09 Å. In the twentieth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.77 Å. In the twenty-first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.84 Å. In the twenty-second K1+ site, K1+ is bonded in a 2-coordinate geometry to five Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.20–3.63 Å. In the twenty-third K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to one B+0.33- and seven Se+0.11- atoms. The K–B bond length is 3.38 Å. There are a spread of K–Se bond distances ranging from 3.38–4.01 Å. In the twenty-fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+0.11- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.80 Å. There are fifty-four inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–Se bond length is 2.02 Å. In the second B+0.33- site, B+0.33- is bonded in a distorted trigonal planar geometry to one K1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.90–1.99 Å. In the third B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.91–2.01 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. The B–Se bond length is 2.01 Å. In the fifth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.91–2.01 Å. In the sixth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.82 Å. The B–Se bond length is 2.02 Å. In the seventh B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. The B–Se bond length is 2.01 Å. In the eighth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the ninth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is two shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the tenth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–Se bond length is 2.02 Å. In the eleventh B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one K1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.90–2.01 Å. In the twelfth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. The B–Se bond length is 2.03 Å. In the thirteenth B+0.33- site, B+0.33- is bonded in a distorted trigonal planar geometry to two K1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.93–1.99 Å. In the fourteenth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the fifteenth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to two K1+ and three Se+0.11- atoms. There is one shorter (1.90 Å) and two longer (1.98 Å) B–Se bond length. In the sixteenth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.77–1.79 Å. The B–Se bond length is 2.01 Å. In the seventeenth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is two shorter (1.77 Å) and two longer (1.80 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the eighteenth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. The B–Se bond length is 2.02 Å. In the nineteenth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–Se bond length is 2.02 Å. In the twentieth B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the twenty-first B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.77 Å) and two longer (1.80 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the twenty-second B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to one K1+ and three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.91–2.01 Å. In the twenty-third B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the twenty-fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.78 Å) and two longer (1.79 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the twenty-fifth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is two shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the twenty-sixth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the twenty-seventh B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–Se bond length is 2.02 Å. In the twenty-eighth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–Se bond length is 2.02 Å. In the twenty-ninth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There are a spread of B–B bond distances ranging from 1.76–1.82 Å. The B–Se bond length is 2.02 Å. In the thirtieth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. The B–Se bond length is 2.01 Å. In the thirty-first B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. The B–B bond length is 1.77 Å. The B–Se bond length is 2.01 Å. In the thirty-second B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. The B–B bond length is 1.77 Å. The B–Se bond length is 2.02 Å. In the thirty-third B+0.33- site, B+0.33- is bonded in a trigonal planar geometry to three Se+0.11- atoms. There are a spread of B–Se bond distances ranging from 1.92–2.00 Å. In the thirty-fourth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to five B+0.33- and one Se+0.11- atom. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. The B–Se bond length is 2.02 Å. In the thirty-fifth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to five B+0.33- and one Se+0.11- atom. The B–B bond length is 1.76 Å. The B–Se bond length is 2.02 Å. In the thirty-sixth B+0.33- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Se40I3 by Materials Project

(NbSe4)10I3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are six inequivalent Nb+4.90+ sites. In the first Nb+4.90+ site, Nb+4.90+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.73 Å. In the second Nb+4.90+ site, Nb+4.90+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.15- atoms. There are four shorter (2.64 Å) and four longer (2.73 Å) Nb–Se bond lengths. In the third Nb+4.90+ site, Nb+4.90+ is bonded to eight Se+1.15- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.77 Å. In the fourth Nb+4.90+ site, Nb+4.90+ is bonded to eight Se+1.15- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.75 Å. In the fifth Nb+4.90+ site, Nb+4.90+ is bonded in a 8-coordinate geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.61–2.79 Å. In the sixth Nb+4.90+ site, Nb+4.90+ is bonded in a 8-coordinate geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.61–2.77 Å. There are twenty inequivalent Se+1.15- sites. In the first Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.35 Å. In the second Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.40 Å. In the third Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.35 Å. In the fourth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.40 Å. In the fifth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.51 Å. In the sixth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.64 Å. In the seventh Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.54 Å. In the eighth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.60 Å. In the ninth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the tenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the eleventh Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the twelfth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the thirteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the fourteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the fifteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the sixteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the seventeenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. The Se–Se bond length is 2.37 Å. In the eighteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. The Se–Se bond length is 2.37 Å. In the nineteenth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. In the twentieth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Se+1.15- atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to eight Se+1.15- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSi2Mo3P6O25 by Materials Project

RbMo3(PO3)6Si2O7 crystallizes in the trigonal P-31c space group. The structure is three-dimensional and consists of two h6si2o7 molecules and one RbMo3(PO3)6 framework. In the RbMo3(PO3)6 framework, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.80 Å. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Mo–O bond lengths are 2.19 Å. In the second Mo+3.67+ site, Mo+3.67+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.31 Å) Mo–O bond lengths. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.50 Å) and two longer (1.52 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+3.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+3.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+3.67+ and one P5+ 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 2.82–2.99 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.38 Å. There are a spread of Mg–Si bond distances ranging from 2.71–2.95 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.02 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and seven Si atoms. There are one shorter (3.10 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.69–3.14 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.96 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.87 Å. In the seventh 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 2.74–3.07 Å. In the eighth 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 2.69–3.15 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 2.59–3.10 Å. In the tenth 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 2.70–2.90 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 2.40–2.59 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 2.33–2.45 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.63 Å. In the fourth 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 2.41–2.51 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.34 Å) and one longer (2.46 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.42 Å. In the seventh 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 (2.51 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. Both Si–Si bond lengths are 2.41 Å. In the ninth Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. Both Si–Si bond lengths are 2.42 Å. In the tenth Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 8-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 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 in a 6-coordinate geometry to five Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2O4 by Materials Project

LiMn2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn+3.50+ and three O2- atoms. The Li–Mn bond length is 2.28 Å. There are a spread of Li–O bond distances ranging from 1.63–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn+3.50+ and three O2- atoms. The Li–Mn bond length is 2.29 Å. There are a spread of Li–O bond distances ranging from 1.62–1.99 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–2.00 Å. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn+3.50+ and three O2- atoms. The Li–Mn bond length is 2.27 Å. There are a spread of Li–O bond distances ranging from 1.63–2.18 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn+3.50+ and three O2- atoms. The Li–Mn bond length is 2.30 Å. There are a spread of Li–O bond distances ranging from 1.69–2.00 Å. There are twelve inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.26 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a distorted hexagonal bipyramidal geometry to two Li1+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.45 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.39 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded in a distorted hexagonal bipyramidal geometry to two Li1+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.47 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.97 Å) Mn–O bond length. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.78–2.20 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.41 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.39 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.07 Å) and one longer (2.11 Å) Mn–O bond lengths. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.27 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.75 Å) and one longer (1.78 Å) Mn–O bond length. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Mn–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+3.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+3.50+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Mn+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+3.50+ atom.

36 MATERIALS SCIENCE↗