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DOE OSTI2020

Materials Data on AgBiO2 by Materials Project

AgBiO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.09 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.08 Å. Bi3+ is bonded to six O2- atoms to form distorted edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAgBi3 tetrahedra. In the second O2- site, O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAgBi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on PbAuO2 by Materials Project

AuPbO2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.03 Å. In the second Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are four shorter (2.51 Å) and two longer (2.56 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.24 Å) and four longer (2.35 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Au2+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3Au tetrahedra. In the second O2- site, O2- is bonded to one Au2+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3Au tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPbO2 by Materials Project

AgPbO2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.09 Å. In the second Ag2+ site, Ag2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.10 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.19 Å) and four longer (2.31 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are four shorter (2.51 Å) and two longer (2.55 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ag2+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OAgPb3 tetrahedra. In the second O2- site, O2- is bonded to one Ag2+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OAgPb3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CdAuO2 by Materials Project

AuCdO2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.10 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.06 Å. Cd2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.30 Å) and four longer (2.41 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Au2+ and four equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to two equivalent Au2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Au2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3N2 by Materials Project

Cr3N2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.94 Å. In the second Cr2+ site, Cr2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing CrN5 square pyramids. There are four shorter (2.03 Å) and one longer (2.06 Å) Cr–N bond lengths. N3- is bonded to six Cr2+ atoms to form a mixture of corner and edge-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
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Materials Data on Nd2Fe20Mo4N by Materials Project

Nd2Mo4Fe20N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Nd–Mo bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.12–3.32 Å. Both Nd–N bond lengths are 2.40 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Nd–Mo bond lengths are 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.08–3.29 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.43 Å. There are a spread of Mo–Fe bond distances ranging from 2.65–2.95 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.64–2.95 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Mo, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.69 Å. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.70 Å. The Fe–N bond length is 1.92 Å. In the fifth Fe site, Fe is bonded to two Nd, two Mo, and eight Fe atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten FeNd2Fe8Mo2 cuboctahedra, a cornercorner with one NNd2Fe4 octahedra, edges with four FeNd2Fe8Mo2 cuboctahedra, faces with six FeNd2Fe8Mo2 cuboctahedra, and a faceface with one NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.67 Å. In the sixth Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, and eight Fe atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten FeNd2Fe8Mo2 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, edges with four equivalent FeNd2Fe8Mo2 cuboctahedra, faces with six FeNd2Fe8Mo2 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.40 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeNd2Fe8Mo2 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four Mo, and nine Fe atoms. The Fe–Fe bond length is 2.40 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four Mo, and nine Fe atoms. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with eight FeNd2Fe8Mo2 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, and faces with eight FeNd2Fe8Mo2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Tm(PO)2 by Materials Project

Tm(PO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Tm(PO)2 clusters. Tm3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Tm–O bond lengths are 2.17 Å. P+0.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.58 Å. O2- is bonded in a water-like geometry to one Tm3+ and one P+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Sb4H2O by Materials Project

Ba8Sb4H2O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ba–Sb bond lengths are 3.66 Å. Both Ba–O bond lengths are 2.63 Å. In the second Ba2+ site, Ba2+ is bonded to five Sb3- and one O2- atom to form a mixture of distorted corner and edge-sharing BaSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are one shorter (3.61 Å) and four longer (3.78 Å) Ba–Sb bond lengths. The Ba–O bond length is 3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent H1- atoms. All Ba–Sb bond lengths are 3.74 Å. All Ba–H bond lengths are 2.75 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five Sb3- and one H1- atom. There are one shorter (3.50 Å) and four longer (3.80 Å) Ba–Sb bond lengths. The Ba–H bond length is 2.63 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. H1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing HBa5 trigonal bipyramids. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Hf(SiO)2 by Materials Project

Hf(SiO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Hf(SiO)2 clusters. Hf4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hf–O bond lengths are 2.01 Å. Si is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.64 Å. O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Si atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cu2S by Materials Project

Cu2S crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.19 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are two shorter (2.26 Å) and one longer (2.40 Å) Cu–S bond lengths. S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc(PO)2 by Materials Project

Sc(PO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Sc(PO)2 clusters. Sc2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Sc–O bond lengths are 2.05 Å. P1+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.59 Å. O2- is bonded in a water-like geometry to one Sc2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ca3Nb6O20 by Materials Project

Li4Ca3Nb6O20 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. Both Li–O bond lengths are 1.78 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.71–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.89 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.90–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.90–2.09 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.92–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.92–2.06 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to one Ca2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(AsO)2 by Materials Project

Y(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Y(AsO)2 clusters. Y3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 2.13 Å. As+0.50+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.78 Å. O2- is bonded in a distorted linear geometry to one Y3+ and one As+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a linear geometry to two Si+2.40- atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Mg–Si bond lengths. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.26 Å. In the third Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.10 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.14 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.12 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.11 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.09 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.14 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.17 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.91 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.70 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form distorted corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.87–2.97 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.69–2.85 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.51 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.86 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four Mg2+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.76 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Si–Si bond lengths. In the sixth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.91 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe6Ge2N by Materials Project

Fe6Ge2N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a linear geometry to four equivalent Ge and two equivalent N atoms. All Fe–Ge bond lengths are 2.62 Å. Both Fe–N bond lengths are 1.88 Å. In the second Fe site, Fe is bonded to eight Fe and four equivalent Ge atoms to form distorted FeFe8Ge4 cuboctahedra that share corners with four equivalent FeFe8Ge4 cuboctahedra, corners with four equivalent NFe6 octahedra, edges with eight equivalent GeFe12 cuboctahedra, faces with four equivalent GeFe12 cuboctahedra, and faces with eight equivalent FeFe8Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.51 Å) and four longer (2.66 Å) Fe–Fe bond lengths. All Fe–Ge bond lengths are 2.56 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four equivalent Fe, four equivalent Ge, and one N atom. All Fe–Ge bond lengths are 2.66 Å. The Fe–N bond length is 1.90 Å. Ge is bonded to twelve Fe atoms to form GeFe12 cuboctahedra that share corners with twelve equivalent GeFe12 cuboctahedra, edges with eight equivalent FeFe8Ge4 cuboctahedra, faces with four equivalent FeFe8Ge4 cuboctahedra, faces with six equivalent GeFe12 cuboctahedra, and faces with four equivalent NFe6 octahedra. N is bonded to six Fe atoms to form NFe6 octahedra that share corners with eight equivalent FeFe8Ge4 cuboctahedra, corners with four equivalent NFe6 octahedra, and faces with eight equivalent GeFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaFe19N5 by Materials Project

Fe19GaN5 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a linear geometry to four equivalent Fe and two equivalent N atoms. All Fe–Fe bond lengths are 2.65 Å. Both Fe–N bond lengths are 1.90 Å. In the second Fe site, Fe is bonded in a linear geometry to three equivalent Fe, one Ga, and two equivalent N atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.68 Å. The Fe–Ga bond length is 2.60 Å. Both Fe–N bond lengths are 1.90 Å. In the third Fe site, Fe is bonded in a linear geometry to four equivalent Fe and two N atoms. There are two shorter (2.65 Å) and two longer (2.69 Å) Fe–Fe bond lengths. There is one shorter (1.87 Å) and one longer (1.88 Å) Fe–N bond length. In the fourth Fe site, Fe is bonded in a linear geometry to two equivalent Fe, two equivalent Ga, and two equivalent N atoms. Both Fe–Fe bond lengths are 2.67 Å. Both Fe–Ga bond lengths are 2.66 Å. There is one shorter (1.86 Å) and one longer (1.87 Å) Fe–N bond length. In the fifth Fe site, Fe is bonded in a linear geometry to four equivalent Fe and two equivalent N atoms. All Fe–Fe bond lengths are 2.66 Å. Both Fe–N bond lengths are 1.88 Å. In the sixth Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with three equivalent GaFe12 cuboctahedra, corners with nine equivalent FeFe12 cuboctahedra, a faceface with one GaFe12 cuboctahedra, faces with five equivalent FeFe12 cuboctahedra, and faces with eight NFe6 octahedra. Ga is bonded to twelve Fe atoms to form GaFe12 cuboctahedra that share corners with twelve equivalent FeFe12 cuboctahedra, faces with two equivalent GaFe12 cuboctahedra, faces with four equivalent FeFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Fe atoms to form NFe6 octahedra that share corners with six NFe6 octahedra and faces with eight equivalent FeFe12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second N site, N is bonded to six Fe atoms to form NFe6 octahedra that share corners with six NFe6 octahedra, faces with two equivalent GaFe12 cuboctahedra, and faces with six equivalent FeFe12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
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Materials Data on U4Be2C5 by Materials Project

Be2U4C5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Be–C bond lengths are 1.81 Å. In the second Be2+ site, Be2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Be–C bond lengths are 1.88 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six C4- atoms to form UC6 octahedra that share corners with five equivalent UC6 octahedra, edges with two equivalent UC6 octahedra, and edges with six equivalent UC5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of U–C bond distances ranging from 1.99–2.52 Å. In the second U4+ site, U4+ is bonded to five C4- atoms to form UC5 square pyramids that share corners with four equivalent UC5 square pyramids, edges with six equivalent UC6 octahedra, and edges with two equivalent UC5 square pyramids. There are a spread of U–C bond distances ranging from 2.46–2.51 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Be2+ and five U4+ atoms to form a mixture of corner and edge-sharing CU5Be octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second C4- site, C4- is bonded to one Be2+ and five U4+ atoms to form a mixture of corner and edge-sharing CU5Be octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third C4- site, C4- is bonded in a linear geometry to two equivalent U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Rh by Materials Project

K3Rh crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a linear geometry to two equivalent Rh atoms. Both K–Rh bond lengths are 3.14 Å. In the second K site, K is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms. There are two shorter (3.41 Å) and one longer (3.44 Å) K–Rh bond lengths. Rh is bonded in a body-centered cubic geometry to eight K atoms.

36 MATERIALS SCIENCE↗