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DOE OSTI2020

Materials Data on Zr2Nb3Ge4 by Materials Project

Zr2Nb3Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to two equivalent Nb and six Ge atoms. There are one shorter (3.04 Å) and one longer (3.11 Å) Zr–Nb bond lengths. There are a spread of Zr–Ge bond distances ranging from 2.63–2.85 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.73–3.12 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four equivalent Zr and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.61–2.93 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Zr, six Nb, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Zr, four Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Zr and five Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSOF9 by Materials Project

AsF6SOF3 is Iron Boride structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four trifluoro(hydroxy)-$l^{4}-sulfane molecules and four AsF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Ni4 by Materials Project

Ni4Ti3 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti is bonded in a 9-coordinate geometry to nine Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.44–2.72 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to six equivalent Ti and eight Ni atoms. There are two shorter (2.52 Å) and six longer (2.92 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Ti and two equivalent Ni atoms. In the third Ni site, Ni is bonded in a 7-coordinate geometry to seven equivalent Ti and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Al10 by Materials Project

Ba7Al10 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to seven Al atoms. There are a spread of Ba–Al bond distances ranging from 3.63–3.67 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to nine Al atoms. There are three shorter (3.50 Å) and six longer (3.59 Å) Ba–Al bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.44–3.59 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Al atoms. All Ba–Al bond lengths are 3.85 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.90 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. In the third Al site, Al is bonded in a distorted q6 geometry to seven Ba and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5W2 by Materials Project

W2B5 is Tungsten boride structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W+4.50+ is bonded in a 10-coordinate geometry to thirteen B+1.80- atoms. There are a spread of W–B bond distances ranging from 2.31–2.63 Å. There are four inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a 10-coordinate geometry to four equivalent W+4.50+ and six B+1.80- atoms. There is three shorter (1.83 Å) and three longer (1.95 Å) B–B bond length. In the second B+1.80- site, B+1.80- is bonded to six equivalent W+4.50+ and six equivalent B+1.80- atoms to form distorted face-sharing BB6W6 cuboctahedra. In the third B+1.80- site, B+1.80- is bonded in a 9-coordinate geometry to six equivalent W+4.50+ and three equivalent B+1.80- atoms. All B–B bond lengths are 1.79 Å. In the fourth B+1.80- site, B+1.80- is bonded in a 9-coordinate geometry to six equivalent W+4.50+ and three equivalent B+1.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4NbGe4 by Materials Project

Hf4NbGe4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.64–2.82 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.79–3.11 Å. Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.69–2.88 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to seven Hf and one Nb atom. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al8FeSi6 by Materials Project

Al8Mg3FeSi6 is delta Molybdenum Boride-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to five Al and two equivalent Si atoms. There are one shorter (2.91 Å) and four longer (2.96 Å) Mg–Al bond lengths. Both Mg–Si bond lengths are 3.01 Å. Fe is bonded in a 9-coordinate geometry to three equivalent Al and six equivalent Si atoms. All Fe–Al bond lengths are 2.41 Å. All Fe–Si bond lengths are 2.41 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Al, and three equivalent Si atoms. All Al–Al bond lengths are 2.72 Å. All Al–Si bond lengths are 2.62 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to one Fe, four equivalent Al, and four equivalent Si atoms. All Al–Si bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Si atoms. All Al–Si bond lengths are 2.62 Å. Si is bonded in a 7-coordinate geometry to one Mg, one Fe, and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyNiSn2 by Materials Project

DyNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Dy–Ni bond distances ranging from 3.28–3.46 Å. There are a spread of Dy–Sn bond distances ranging from 3.13–3.20 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Dy–Ni bond lengths are 3.09 Å. There are a spread of Dy–Sn bond distances ranging from 3.15–3.49 Å. In the third Dy site, Dy is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.14 Å) and two longer (3.24 Å) Dy–Ni bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.17–3.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.78 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.67 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.74 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Dy, three Ni, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four Dy, one Ni, and four Sn atoms. There are two shorter (3.01 Å) and two longer (3.27 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Dy, three equivalent Ni, and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Dy and three Ni atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to four Dy and two Ni atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to four Dy, three Ni, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2NiP by Materials Project

Hf2NiP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Ni and three equivalent P atoms. There are a spread of Hf–Ni bond distances ranging from 2.66–2.82 Å. There are two shorter (2.70 Å) and one longer (2.86 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to three equivalent Ni and four equivalent P atoms. There are two shorter (2.70 Å) and one longer (2.87 Å) Hf–Ni bond lengths. There are a spread of Hf–P bond distances ranging from 2.68–2.81 Å. Ni is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2In2Ge by Materials Project

SrCa2In2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to four equivalent In and three equivalent Ge atoms. There are two shorter (3.54 Å) and two longer (3.56 Å) Sr–In bond lengths. There are one shorter (3.43 Å) and two longer (3.64 Å) Sr–Ge bond lengths. Ca is bonded in a 7-coordinate geometry to five equivalent In and two equivalent Ge atoms. There are a spread of Ca–In bond distances ranging from 3.50–3.61 Å. There are one shorter (3.38 Å) and one longer (3.41 Å) Ca–Ge bond lengths. In is bonded in a 9-coordinate geometry to two equivalent Sr, five equivalent Ca, one In, and one Ge atom. The In–In bond length is 3.09 Å. The In–Ge bond length is 2.98 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Sr, four equivalent Ca, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HSO3F by Materials Project

SO2HOF is Iron Boride structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hypofluorous acid molecules and four sulfur dioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PPd2 by Materials Project

Ba2Pd2P is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to six Pd and three equivalent P atoms. There are a spread of Ba–Pd bond distances ranging from 3.23–3.67 Å. There are a spread of Ba–P bond distances ranging from 3.27–3.44 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ba, two equivalent Pd, and one P atom. There are one shorter (2.79 Å) and one longer (3.26 Å) Pd–Pd bond lengths. The Pd–P bond length is 2.45 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six equivalent Ba, two equivalent Pd, and two equivalent P atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Pd–P bond lengths. P is bonded in a 9-coordinate geometry to six equivalent Ba and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2C2N2O by Materials Project

C2H2N2O is Iron Boride structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four formamide molecules and four hydrogen cyanide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5Mo2 by Materials Project

Mo2B5 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo+4.50+ is bonded in a 10-coordinate geometry to thirteen B+1.80- atoms. There are a spread of Mo–B bond distances ranging from 2.34–2.65 Å. There are three inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a 3-coordinate geometry to six equivalent Mo+4.50+ and three equivalent B+1.80- atoms. All B–B bond lengths are 1.78 Å. In the second B+1.80- site, B+1.80- is bonded in a 10-coordinate geometry to four equivalent Mo+4.50+ and six B+1.80- atoms. There is three shorter (1.82 Å) and three longer (1.94 Å) B–B bond length. In the third B+1.80- site, B+1.80- is bonded in a distorted hexagonal planar geometry to six equivalent Mo+4.50+ and six equivalent B+1.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12RuSN4(ClO)2 by Materials Project

(RuN4H12SO2Cl)2Cl2 is Iron Boride structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four RuN4H12SO2Cl clusters. In each RuN4H12SO2Cl cluster, Ru2+ is bonded in an octahedral geometry to four N+1.50-, one S2-, and one Cl1- atom. All Ru–N bond lengths are 2.13 Å. The Ru–S bond length is 2.11 Å. The Ru–Cl bond length is 2.43 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. S2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. There are two 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 single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNiSn2 by Materials Project

LuNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.06 Å) and two longer (3.18 Å) Lu–Ni bond lengths. There are a spread of Lu–Sn bond distances ranging from 3.11–3.58 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to three Ni and nine Sn atoms. There are two shorter (3.01 Å) and one longer (3.48 Å) Lu–Ni bond lengths. There are a spread of Lu–Sn bond distances ranging from 3.10–3.49 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Lu–Ni bond distances ranging from 3.28–3.47 Å. There are a spread of Lu–Sn bond distances ranging from 3.08–3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three Lu and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.82 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to five Lu and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Lu and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.73 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Lu, three Ni, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four Lu and one Ni atom. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Lu, three equivalent Ni, and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Lu and three Ni atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Lu and two Ni atoms. In the sixth Sn site, Sn is bonded in a 4-coordinate geometry to four Lu and three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BW by Materials Project

BW1 is delta Molybdenum Boride structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. W3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of W–B bond distances ranging from 2.33–2.50 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent W3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5W2 by Materials Project

W2B5 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. W+4.50+ is bonded in a 10-coordinate geometry to thirteen B+1.80- atoms. There are a spread of W–B bond distances ranging from 2.33–2.64 Å. There are three inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded to six equivalent W+4.50+ and six equivalent B+1.80- atoms to form distorted face-sharing BB6W6 cuboctahedra. All B–B bond lengths are 1.83 Å. In the second B+1.80- site, B+1.80- is bonded in a 10-coordinate geometry to four equivalent W+4.50+ and six B+1.80- atoms. All B–B bond lengths are 1.96 Å. In the third B+1.80- site, B+1.80- is bonded in a 9-coordinate geometry to six equivalent W+4.50+ and three equivalent B+1.80- atoms. All B–B bond lengths are 1.79 Å.

36 MATERIALS SCIENCE↗