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DOE OSTI2020

Materials Data on ThSiS by Materials Project

ThSiS crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the second Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the third Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. In the fourth Th site, Th is bonded in a 9-coordinate geometry to four Si and five S atoms. All Th–Si bond lengths are 3.06 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Th–S bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Si atoms. All Si–Si bond lengths are 2.76 Å. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to four Th and four equivalent Si atoms. There are four inequivalent S sites. In the first S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the second S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the third S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids. In the fourth S site, S is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4C2Se3N2 by Materials Project

C2P4N2Se3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 3,6-dicyano-2,5,7-triselena-1,3,4,6-tetraphosphabicyclo[2.2.1]heptane molecules. there are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a linear geometry to one P5+ and one N3- atom. The C–P bond length is 1.79 Å. The C–N bond length is 1.17 Å. In the second C4- site, C4- is bonded in a linear geometry to one P5+ and one N3- atom. The C–P bond length is 1.79 Å. The C–N bond length is 1.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to one C4- and one Se2- atom. The P–Se bond length is 2.31 Å. In the second P5+ site, P5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a water-like geometry to one C4- and one Se2- atom. The P–Se bond length is 2.31 Å. In the fourth P5+ site, P5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4- atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4- atom. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two P5+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two P5+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuC4(N2O)2 by Materials Project

AuC4(N2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuC4(N2O)2 sheet oriented in the (1, 0, 2) direction. Au2+ is bonded in a square co-planar geometry to four C+3.50+ atoms. All Au–C bond lengths are 2.01 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one Au2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one Au2+ and one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one C+3.50+ and one O2- atom. The N–O bond length is 2.24 Å. In the second N3- site, N3- is bonded in a distorted linear geometry to one C+3.50+ and one O2- atom. The N–O bond length is 2.20 Å. O2- is bonded in a 2-coordinate geometry to two N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2B3C2 by Materials Project

Gd2B3C2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Gd2B3C2 sheets oriented in the (0, 1, 0) direction. Gd is bonded in a 4-coordinate geometry to four equivalent C atoms. All Gd–C bond lengths are 2.56 Å. There are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one C atom. The B–C bond length is 1.54 Å. In the second B site, B is bonded in a linear geometry to two equivalent C atoms. Both B–C bond lengths are 1.44 Å. C is bonded in a distorted linear geometry to four equivalent Gd and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2B3C2 by Materials Project

Y2B3C2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Y2B3C2 sheets oriented in the (0, 1, 0) direction. Y is bonded in a 4-coordinate geometry to four equivalent C atoms. All Y–C bond lengths are 2.53 Å. There are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one C atom. The B–C bond length is 1.54 Å. In the second B site, B is bonded in a linear geometry to two equivalent C atoms. Both B–C bond lengths are 1.44 Å. C is bonded in a distorted linear geometry to four equivalent Y and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge9Pd25 by Materials Project

Pd25Ge9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to one Pd and four Ge atoms. The Pd–Pd bond length is 2.84 Å. There are a spread of Pd–Ge bond distances ranging from 2.48–3.05 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to one Pd and three Ge atoms. The Pd–Pd bond length is 2.98 Å. There are a spread of Pd–Ge bond distances ranging from 2.56–2.67 Å. In the third Pd site, Pd is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge atoms. All Pd–Ge bond lengths are 2.55 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Ge atoms. All Pd–Pd bond lengths are 2.88 Å. There are three shorter (2.66 Å) and one longer (2.83 Å) Pd–Ge bond lengths. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to one Pd and four Ge atoms. The Pd–Pd bond length is 2.70 Å. There are three shorter (2.66 Å) and one longer (2.67 Å) Pd–Ge bond lengths. In the sixth Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd and six equivalent Ge atoms. All Pd–Pd bond lengths are 2.72 Å. All Pd–Ge bond lengths are 3.18 Å. In the seventh Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.50–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Pd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCo21B6Mo by Materials Project

MoMnCo21B6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Mo–Co bond lengths are 2.39 Å. Mn is bonded in a tetrahedral geometry to four equivalent Co atoms. All Mn–Co bond lengths are 2.30 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. The Co–Co bond length is 2.49 Å. Both Co–B bond lengths are 2.08 Å. In the second Co site, Co is bonded to one Mo and three equivalent B atoms to form CoB3Mo tetrahedra that share corners with six equivalent CoB3Mo tetrahedra and edges with three equivalent CoMnB3 tetrahedra. All Co–B bond lengths are 2.06 Å. In the third Co site, Co is bonded to one Mn and three equivalent B atoms to form CoMnB3 tetrahedra that share corners with six equivalent CoMnB3 tetrahedra and edges with three equivalent CoB3Mo tetrahedra. All Co–B bond lengths are 2.09 Å. In the fourth Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NiH12(SO7)2 by Materials Project

Cs2NiH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Cs–H bond length is 3.21 Å. There are a spread of Cs–O bond distances ranging from 3.06–3.44 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.04 Å) Ni–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.72 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Y(MnSi)4 by Materials Project

La3Y(MnSi)4 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one La3Y(MnSi)4 sheet oriented in the (0, 0, 1) direction. there are three inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Si atoms. All La–Si bond lengths are 3.05 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Y, four equivalent Mn, and five Si atoms. All La–Y bond lengths are 3.88 Å. All La–Mn bond lengths are 3.23 Å. There are four shorter (3.06 Å) and one longer (3.52 Å) La–Si bond lengths. In the third La site, La is bonded in a 4-coordinate geometry to four equivalent Si atoms. All La–Si bond lengths are 3.05 Å. Y is bonded in a 4-coordinate geometry to four equivalent La, four equivalent Mn, and four equivalent Si atoms. All Y–Mn bond lengths are 3.02 Å. All Y–Si bond lengths are 2.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Y and four Si atoms to form a mixture of distorted edge, face, and corner-sharing MnY2Si4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded to two equivalent La and four Si atoms to form a mixture of distorted edge, face, and corner-sharing MnLa2Si4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Mn–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg30BO32 by Materials Project

LiMg30BO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. All Li–O bond lengths are 2.10 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.14 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.12 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–34°. There are a spread of Mg–O bond distances ranging from 2.07–2.27 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.10 Å) and two longer (2.17 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. B3+ is bonded in a distorted linear geometry to six O2- atoms. There is two shorter (1.40 Å) and four longer (2.22 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and one longer (2.17 Å) O–Mg bond lengths. In the second O2- site, O2- is bonded to five Mg2+ and one B3+ atom to form OMg5B octahedra that share corners with six OLiMg5 octahedra and edges with ten OMg5B octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.10 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and two longer (2.17 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Mg2+ and one B3+ atom. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with twelve OMg5B octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OMg5B octahedra and edges with ten OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and two longer (2.13 Å) O–Mg bond lengths. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH9(SO6)2 by Materials Project

TiH9(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.12 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.37 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ti3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3ZnC by Materials Project

Mn3ZnC is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one methane molecule and one Mn3Zn framework. In the Mn3Zn framework, there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.30 Å. In the second Mn site, Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.30 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Zn atoms. Both Mn–Zn bond lengths are 2.29 Å. Zn is bonded to six Mn atoms to form corner-sharing ZnMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3AsN by Materials Project

(Mn3As)2N2 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule and one Mn3As framework. In the Mn3As framework, there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.30 Å. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.30 Å. In the third Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.18 Å. As3- is bonded to six Mn2+ atoms to form corner-sharing AsMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2S by Materials Project

Cu2S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.21 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.15 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.15 Å. S2- is bonded to four Cu1+ atoms to form distorted corner-sharing SCu4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6Ga2CN by Materials Project

(Mn3Ga)4(C)2N2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, one methane molecule, and one Mn3Ga framework. In the Mn3Ga framework, there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.36 Å. In the second Mn site, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.34 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.35 Å. Ga is bonded to six Mn atoms to form corner-sharing GaMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8S(NO3)2 by Materials Project

NH3OHNH4SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydroxyammonium molecules and four NH4SO5 clusters. In each NH4SO5 cluster, N3+ is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. All N–H bond lengths are 1.05 Å. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. 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 (1.62 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Bi(PO3)5 by Materials Project

Li2Bi(PO3)5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Li–O bond lengths are 2.22 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.23 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.60 Å. There are five 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 1.47–1.64 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 1.48–1.64 Å. In the third 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 fourth 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 1.49–1.60 Å. In the fifth 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 1.51–1.61 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗