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DOE OSTI2020

Materials Data on CsTmP4(H2O3)6 by Materials Project

CsTmP4(H2O3)6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsTmP4(H2O3)6 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.10 Å) and two longer (3.16 Å) Cs–O bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Tm3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCd2H12(O3F4)2 by Materials Project

ZrCd2H12(O3F4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ZrCd2H12(O3F4)2 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.15 Å) and four longer (2.16 Å) Zr–F bond lengths. Cd2+ is bonded to three O2- and four F1- atoms to form corner-sharing CdO3F4 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.36 Å. There are a spread of Cd–F bond distances ranging from 2.35–2.54 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH16C4Cl3O4 by Materials Project

LaC4H16O4Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two LaC4H16O4Cl3 clusters. La3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.54–2.57 Å. There are a spread of La–Cl bond distances ranging from 2.87–2.95 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. In the second C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are fifteen 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one C2-, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one C2-, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one C2-, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one C2-, and one H1+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one La3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaSi4 by Materials Project

SrCaSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr is bonded to twelve Si atoms to form SrSi12 cuboctahedra that share edges with four equivalent SrSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.30 Å) Sr–Si bond lengths. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent SrSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.29 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. There are one shorter (2.29 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. Both Si–Sr bond lengths are 3.16 Å. Both Si–Si bond lengths are 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2As9P3S9I2 by Materials Project

Cu2As9P3S9I2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Cu2As9P3S9I2 clusters. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to two S2- and one I1- atom. There are one shorter (2.32 Å) and one longer (2.33 Å) Cu–S bond lengths. The Cu–I bond length is 2.65 Å. In the second Cu1+ site, Cu1+ is bonded in a water-like geometry to one S2- and one I1- atom. The Cu–S bond length is 2.36 Å. The Cu–I bond length is 2.62 Å. There are nine inequivalent As+0.33+ sites. In the first As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the second As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- and one I1- atom. The As–S bond length is 2.32 Å. The As–I bond length is 3.39 Å. In the third As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the fourth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the fifth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the sixth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the seventh As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the eighth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the ninth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.09–2.14 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.09 Å) and one longer (2.14 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.09 Å) and one longer (2.14 Å) P–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one As+0.33+, and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one As+0.33+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one As+0.33+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Cu1+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one As+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co9W by Materials Project

V2WCo9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with three equivalent WCo12 cuboctahedra, corners with six equivalent VCo12 cuboctahedra, corners with six equivalent CoV3Co8W cuboctahedra, edges with twenty-one CoV2Co8W2 cuboctahedra, faces with three equivalent WCo12 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with twelve CoV3Co8W cuboctahedra. There are a spread of V–Co bond distances ranging from 2.46–2.53 Å. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoV2Co8W2 cuboctahedra, edges with eighteen CoV2Co8W2 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, faces with four equivalent WCo12 cuboctahedra, and faces with twelve CoV3Co8W cuboctahedra. There are six shorter (2.50 Å) and six longer (2.51 Å) V–Co bond lengths. W is bonded to twelve Co atoms to form WCo12 cuboctahedra that share corners with three equivalent VCo12 cuboctahedra, corners with six equivalent WCo12 cuboctahedra, corners with six equivalent CoV3Co8W cuboctahedra, edges with twenty-one CoV2Co8W2 cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoV3Co8W cuboctahedra. There are a spread of W–Co bond distances ranging from 2.50–2.55 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to three V, one W, and eight Co atoms to form distorted CoV3Co8W cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with three equivalent WCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, a faceface with one WCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the second Co site, Co is bonded to two V, two equivalent W, and eight Co atoms to form distorted CoV2Co8W2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with two equivalent WCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent WCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.57 Å. In the third Co site, Co is bonded to three V, one W, and eight Co atoms to form distorted CoV3Co8W cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with two equivalent WCo12 cuboctahedra, corners with fourteen CoV3Co8W cuboctahedra, edges with two equivalent WCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoV3Co8W cuboctahedra, a faceface with one WCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoV3Co8W cuboctahedra. There are three shorter (2.48 Å) and two longer (2.53 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three V, one W, and eight Co atoms to form distorted CoV3Co8W cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with three equivalent WCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, a faceface with one WCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. Both Co–V bond lengths are 2.51 Å. The Co–W bond length is 2.50 Å. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the fifth Co site, Co is bonded to two V, two equivalent W, and eight Co atoms to form distorted CoV2Co8W2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with two equivalent WCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent WCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. There are one shorter (2.46 Å) and one longer (2.50 Å) Co–V bond lengths. Both Co–W bond lengths are 2.51 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12MnRu5(ClO6)4 by Materials Project

Ba12MnRu5(O6Cl)4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.69 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.71 Å) and six longer (3.00 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four Cl1- atoms. All Ba–O bond lengths are 2.56 Å. There are one shorter (3.22 Å) and three longer (3.52 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.24 Å) and three longer (3.53 Å) Ba–Cl bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent MnO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are six shorter (2.97 Å) and six longer (3.04 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.96–3.05 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are three inequivalent Ru+5.20+ sites. In the first Ru+5.20+ site, Ru+5.20+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.11 Å) Ru–O bond lengths. In the second Ru+5.20+ site, Ru+5.20+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. There are three shorter (1.89 Å) and three longer (2.12 Å) Ru–O bond lengths. In the third Ru+5.20+ site, Ru+5.20+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Mn2+, and one Ru+5.20+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+5.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+5.20+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+5.20+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaInNi5 by Materials Project

LaNi5In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted hexagonal planar geometry to eighteen Ni and two In atoms. There are six shorter (2.86 Å) and twelve longer (3.20 Å) La–Ni bond lengths. Both La–In bond lengths are 3.28 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Ni and six In atoms. There are six shorter (3.01 Å) and six longer (3.26 Å) La–Ni bond lengths. All La–In bond lengths are 3.32 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Ni, and four In atoms. All Ni–Ni bond lengths are 2.46 Å. There are one shorter (2.63 Å) and three longer (2.95 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. There are six shorter (2.48 Å) and three longer (2.86 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to three La, seven Ni, and two equivalent In atoms to form a mixture of face, edge, and corner-sharing NiLa3In2Ni7 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.77 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All In–La bond lengths are 3.32 Å. There are a spread of In–Ni bond distances ranging from 2.63–2.95 Å. In the second In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. The In–La bond length is 3.28 Å. In the third In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All In–Ni bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlGe2P(H3C)8 by Materials Project

AlGe2P(CH3)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AlGe2P(CH3)8 cluster. Al3+ is bonded to two C4- and two equivalent P3- atoms to form AlP2C2 tetrahedra that share corners with four GePC3 tetrahedra and an edgeedge with one AlP2C2 tetrahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) Al–C bond length. Both Al–P bond lengths are 2.47 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three C4- and one P3- atom to form GePC3 tetrahedra that share a cornercorner with one GePC3 tetrahedra and corners with two equivalent AlP2C2 tetrahedra. There is one shorter (1.96 Å) and two longer (1.97 Å) Ge–C bond length. The Ge–P bond length is 2.36 Å. In the second Ge4+ site, Ge4+ is bonded to three C4- and one P3- atom to form GePC3 tetrahedra that share a cornercorner with one GePC3 tetrahedra and corners with two equivalent AlP2C2 tetrahedra. All Ge–C bond lengths are 1.97 Å. The Ge–P bond length is 2.36 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form CAlH3 tetrahedra that share a cornercorner with one CAlH3 tetrahedra and corners with two equivalent PAl2Ge2 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Al3+ and three H1+ atoms to form CAlH3 tetrahedra that share a cornercorner with one CAlH3 tetrahedra and corners with two equivalent PAl2Ge2 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Ge4+ and three H1+ atoms to form distorted CGeH3 tetrahedra that share a cornercorner with one PAl2Ge2 tetrahedra and corners with two CGeH3 tetrahedra. All C–H bond lengths are 1.10 Å. P3- is bonded to two equivalent Al3+ and two Ge4+ atoms to form PAl2Ge2 tetrahedra that share corners with ten CGeH3 tetrahedra and an edgeedge with one PAl2Ge2 tetrahedra. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Ni9Ge4)4 by Materials Project

Pr3(Ni9Ge4)4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.37 Å) and eight longer (3.48 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.35 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.35 Å) and eight longer (3.45 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.37 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.37 Å) and eight longer (3.46 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.41 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to one Pr, six Ni, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.68 Å. There are a spread of Ni–Ge bond distances ranging from 2.50–2.58 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two Pr, six Ni, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.66 Å. There are a spread of Ni–Ge bond distances ranging from 2.51–2.63 Å. In the third Ni site, Ni is bonded to eight Ni and four Ge atoms to form a mixture of distorted corner and face-sharing NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.38 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 11-coordinate geometry to one Pr, eight Ni, and two Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.62 Å. There are one shorter (2.46 Å) and one longer (2.49 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded to two Pr, eight Ni, and two Ge atoms to form distorted NiPr2Ni8Ge2 cuboctahedra that share corners with seven NiNi8Ge4 cuboctahedra, edges with four equivalent NiPr2Ni8Ge2 cuboctahedra, and faces with six NiNi8Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.63 Å. There are one shorter (2.49 Å) and one longer (2.55 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to one Pr, seven Ni, and three Ge atoms. There are two shorter (2.65 Å) and one longer (2.72 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 12-coordinate geometry to two Pr, seven Ni, and three Ge atoms. Both Ge–Ge bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Sn3Sb by Materials Project

Nb12Sn3Sb crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent Sn, and two equivalent Sb atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.99 Å. Both Nb–Sb bond lengths are 2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Sn atoms. The Nb–Nb bond length is 2.59 Å. There are two shorter (2.96 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Sn atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Nb–Nb bond lengths. There are two shorter (2.96 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Sn, and two equivalent Sb atoms. There are one shorter (2.63 Å) and one longer (2.71 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.98 Å. Both Nb–Sb bond lengths are 2.97 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Sn, and one Sb atom. There are one shorter (2.61 Å) and one longer (2.71 Å) Nb–Nb bond lengths. There are one shorter (2.97 Å) and two longer (2.99 Å) Nb–Sn bond lengths. The Nb–Sb bond length is 2.96 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra, faces with four equivalent SnNb12 cuboctahedra, and faces with four equivalent SbNb12 cuboctahedra. In the second Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with two equivalent SbNb12 cuboctahedra, edges with four equivalent SnNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. Sb is bonded to twelve Nb atoms to form SbNb12 cuboctahedra that share edges with two equivalent SnNb12 cuboctahedra, edges with four equivalent SbNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4TmP8H18(NO2)8 by Materials Project

K4TmP8H12(NO2)8(H2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twenty-four hydrogen molecules and one K4TmP8H12(NO2)8 framework. In the K4TmP8H12(NO2)8 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four H+0.89+ and two equivalent O2- atoms to form KH4O2 octahedra that share corners with two equivalent PN2O2 tetrahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) K–H bond lengths. Both K–O bond lengths are 2.62 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four H+0.89+ and two equivalent O2- atoms. There are two shorter (2.84 Å) and two longer (3.06 Å) K–H bond lengths. Both K–O bond lengths are 2.72 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one N3-, three H+0.89+, and three O2- atoms. The K–N bond length is 3.29 Å. There are a spread of K–H bond distances ranging from 2.97–3.11 Å. There are a spread of K–O bond distances ranging from 2.61–2.85 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.52 Å. There are four inequivalent P+4.12+ sites. In the first P+4.12+ site, P+4.12+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.65 Å. There is one shorter (1.50 Å) and one longer (1.54 Å) P–O bond length. In the second P+4.12+ site, P+4.12+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one KH4O2 octahedra and corners with two PN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. Both P–N bond lengths are 1.65 Å. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. In the third P+4.12+ site, P+4.12+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.65 Å. There is one shorter (1.49 Å) and one longer (1.54 Å) P–O bond length. In the fourth P+4.12+ site, P+4.12+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.64 Å) and one longer (1.66 Å) P–N bond length. There is one shorter (1.50 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P+4.12+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two P+4.12+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one K1+ and two P+4.12+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P+4.12+ atoms. There are six inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one K1+ atom. In the second H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one K1+ atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to two K1+ atoms. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one K1+ atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one K1+ atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one K1+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one P+4.12+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Tm3+, and one P+4.12+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Tm3+, and one P+4.12+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Tm3+, and one P+4.12+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P+4.12+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P+4.12+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P+4.12+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P+4.12+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYbAl2SiN5O2 by Materials Project

BaYbAl2SiN5O2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to six N+2.20- and two O2- atoms. There are a spread of Ba–N bond distances ranging from 2.57–3.02 Å. There are one shorter (2.71 Å) and one longer (2.86 Å) Ba–O bond lengths. Yb3+ is bonded in a 5-coordinate geometry to three N+2.20- and two O2- atoms. There are a spread of Yb–N bond distances ranging from 2.38–2.66 Å. There are one shorter (2.34 Å) and one longer (2.47 Å) Yb–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N+2.20- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with two equivalent SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–2.04 Å. The Al–O bond length is 1.89 Å. In the second Al3+ site, Al3+ is bonded to three N+2.20- and one O2- atom to form distorted AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with three equivalent SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–2.20 Å. The Al–O bond length is 1.86 Å. Si4+ is bonded to three N+2.20- and one O2- atom to form distorted SiN3O tetrahedra that share corners with five AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–2.06 Å. The Si–O bond length is 1.72 Å. There are five inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded to two Al3+, one Si4+, and one N+2.20- atom to form distorted corner-sharing NAl2SiN trigonal pyramids. The N–N bond length is 1.41 Å. In the second N+2.20- site, N+2.20- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Yb3+, one Al3+, and one Si4+ atom. In the third N+2.20- site, N+2.20- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the fourth N+2.20- site, N+2.20- is bonded to one Ba2+, two equivalent Yb3+, and two Al3+ atoms to form distorted NBaYb2Al2 trigonal bipyramids that share corners with two equivalent NBaYb2Al2 trigonal bipyramids and corners with two equivalent NAl2SiN trigonal pyramids. In the fifth N+2.20- site, N+2.20- is bonded in a 1-coordinate geometry to one Ba2+, one N+2.20-, and one O2- atom. The N–O bond length is 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and one N+2.20- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCrGe by Materials Project

CrAlGe is Titanium Disilicide-derived structured and crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to six Al and four equivalent Ge atoms. There are two shorter (2.69 Å) and four longer (2.77 Å) Cr–Al bond lengths. All Cr–Ge bond lengths are 2.55 Å. In the second Cr site, Cr is bonded in a distorted q6 geometry to four Al and six Ge atoms. All Cr–Al bond lengths are 2.54 Å. There are two shorter (2.72 Å) and four longer (2.76 Å) Cr–Ge bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to five Cr, three Al, and two Ge atoms. There are two shorter (2.70 Å) and one longer (2.83 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.57 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to five Cr, three Al, and two equivalent Ge atoms. There are two shorter (2.70 Å) and one longer (2.83 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.57 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to five Cr, three equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Cr, two Al, and three Ge atoms. There are two shorter (2.73 Å) and one longer (2.78 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Cr, two Al, and three Ge atoms. Both Ge–Cr bond lengths are 2.55 Å. Both Ge–Al bond lengths are 2.57 Å. Both Ge–Ge bond lengths are 2.73 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five Cr, two Al, and three Ge atoms. There are a spread of Ge–Cr bond distances ranging from 2.55–2.76 Å. The Ge–Al bond length is 2.57 Å. The Ge–Ge bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2P2H9O13 by Materials Project

LiMn2P2H9O13 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.45 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.89–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are five 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn3+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Li1+, one Mn3+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16ZrAl12 by Materials Project

Mg16ZrAl12 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three Mg, one Zr, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Zr bond length is 3.05 Å. There are four shorter (3.08 Å) and two longer (3.14 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.11 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.12–3.31 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.17 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Zr, and six Al atoms. Both Mg–Mg bond lengths are 3.02 Å. The Mg–Zr bond length is 3.49 Å. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.17 Å. The Mg–Zr bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.24 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. The Mg–Zr bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to eight Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.42 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.15 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.16 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.24 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. The Mg–Zr bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.18 Å. Zr is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.03 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Mg, one Zr, and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Zr, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.79 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Zr, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.76 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.72 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YHfMg14O16 by Materials Project

Mg14YHfO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.31 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.16–2.24 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.16–2.24 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.15–2.25 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.27 Å) Y–O bond lengths. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.31 Å) Hf–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.19 Å. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.15 Å) and two longer (2.19 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to four Mg and two equivalent Hf atoms to form OHf2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.19 Å) and two longer (2.25 Å) O–Mg bond lengths. In the ninth O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 2.08 Å. In the tenth O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.08 Å) and two longer (2.15 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14MnBiO16 by Materials Project

Mg14MnBiO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent BiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.18–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.07–2.31 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.07–2.31 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.23 Å) Mn–O bond lengths. Bi2+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.36 Å) Bi–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of corner and edge-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi2+ atom to form a mixture of corner and edge-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.23 Å. In the third O2- site, O2- is bonded to five Mg2+ and one Bi2+ atom to form a mixture of corner and edge-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.23 Å) and two longer (2.25 Å) O–Mg bond lengths. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to four Mg2+ and two equivalent Bi2+ atoms to form OMg4Bi2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of corner and edge-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.12 Å) and two longer (2.23 Å) O–Mg bond lengths. In the ninth O2- site, O2- is bonded to five Mg2+ and one Bi2+ atom to form a mixture of corner and edge-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.01 Å. In the tenth O2- site, O2- is bonded to five Mg2+ and one Bi2+ atom to form a mixture of corner and edge-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.01 Å) and two longer (2.25 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗