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DOE OSTI2020

Materials Data on Nb2P by Materials Project

PNb2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted water-like geometry to two equivalent P atoms. Both Nb–P bond lengths are 2.54 Å. In the second Nb site, Nb is bonded in a 2-coordinate geometry to two Nb and four P atoms. There are one shorter (2.45 Å) and one longer (2.61 Å) Nb–Nb bond lengths. There are two shorter (2.69 Å) and two longer (3.09 Å) Nb–P bond lengths. In the third Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to three P atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Nb–P bond lengths. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.63 Å) and two longer (2.68 Å) Nb–P bond lengths. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.43–2.70 Å. In the sixth Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent P atoms. Both Nb–P bond lengths are 2.72 Å. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.53–2.98 Å. In the eighth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Nb–P bond lengths are 2.76 Å. In the ninth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.53–2.83 Å. In the tenth Nb site, Nb is bonded to two equivalent Nb and four P atoms to form corner-sharing NbNb2P4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–Nb bond lengths are 1.99 Å. There are two shorter (2.50 Å) and two longer (2.97 Å) Nb–P bond lengths. In the eleventh Nb site, Nb is bonded in a 1-coordinate geometry to two equivalent Nb and one P atom. The Nb–P bond length is 2.52 Å. In the twelfth Nb site, Nb is bonded in a 2-coordinate geometry to four Nb atoms. There are five inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the second P site, P is bonded in a 6-coordinate geometry to six Nb atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Nb atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to seven Nb atoms.

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Materials Data on CsNb4Cl11 by Materials Project

CsNb4Cl11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–3.86 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Cl1- atoms to form a mixture of distorted edge and face-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.44–2.64 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.51–2.60 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.50+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

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Materials Data on TiNi by Materials Project

NiTi is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight equivalent Ni atoms. There are six shorter (2.56 Å) and two longer (2.78 Å) Ti–Ni bond lengths. Ni is bonded in a 12-coordinate geometry to eight equivalent Ti atoms.

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Materials Data on Zn5B3Ir7 by Materials Project

Ir7Zn5B3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to six Zn atoms. There are a spread of Ir–Zn bond distances ranging from 2.54–3.00 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to two equivalent Zn and four B atoms. Both Ir–Zn bond lengths are 2.86 Å. There are two shorter (2.18 Å) and two longer (2.20 Å) Ir–B bond lengths. In the third Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.79 Å. All Ir–B bond lengths are 2.20 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to ten Zn atoms. There are six shorter (2.63 Å) and four longer (2.66 Å) Ir–Zn bond lengths. In the fifth Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.70 Å. All Ir–B bond lengths are 2.25 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to eight Ir and four Zn atoms. There are two shorter (2.62 Å) and two longer (2.82 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the third Zn site, Zn is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir atoms. In the second B site, B is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ir atoms.

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Materials Data on CsUTiTe5 by Materials Project

CsUTiTe5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded to twelve Te2- atoms to form distorted CsTe12 cuboctahedra that share corners with two equivalent CsTe12 cuboctahedra, corners with four equivalent TiTe6 octahedra, edges with four equivalent CsTe12 cuboctahedra, faces with two equivalent CsTe12 cuboctahedra, and faces with four equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–Te bond distances ranging from 3.96–4.28 Å. U5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.06–3.28 Å. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent CsTe12 cuboctahedra, faces with four equivalent CsTe12 cuboctahedra, and faces with two equivalent TiTe6 octahedra. There are two shorter (2.80 Å) and four longer (2.81 Å) Ti–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent U5+, and two equivalent Te2- atoms. Both Te–Te bond lengths are 3.10 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, one U5+, and two equivalent Ti4+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U5+, and two equivalent Ti4+ atoms.

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Materials Data on BaIn4Ir by Materials Project

BaIrIn4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to one Ir and twelve In atoms. The Ba–Ir bond length is 3.42 Å. There are a spread of Ba–In bond distances ranging from 3.52–3.85 Å. Ir is bonded in a 9-coordinate geometry to one Ba and eight In atoms. There are a spread of Ir–In bond distances ranging from 2.64–2.95 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and four equivalent In atoms. There are two shorter (3.27 Å) and two longer (3.41 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Ba, two equivalent Ir, and six In atoms. There are a spread of In–In bond distances ranging from 3.18–3.45 Å. In the third In site, In is bonded in a linear geometry to two equivalent Ba, two equivalent Ir, and four equivalent In atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Keatite-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

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Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

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Materials Data on BaNb2O6 by Materials Project

BaNb2O6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.83 Å) and two longer (2.92 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Nb–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

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Materials Data on B3C10N3 by Materials Project

B3C10N3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two B3C10N3 sheets oriented in the (0, 1, 0) direction. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent C and one N3- atom. Both B–C bond lengths are 1.52 Å. The B–N bond length is 1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.46 Å) and two longer (1.49 Å) B–C bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. There are seven inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one B3+ and two N3- atoms. There is one shorter (1.37 Å) and one longer (1.40 Å) C–N bond length. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the third C site, C is bonded in a distorted trigonal planar geometry to one B3+ and two C atoms. The C–C bond length is 1.42 Å. In the fourth C site, C is bonded in a trigonal planar geometry to one B3+ and two C atoms. The C–C bond length is 1.40 Å. In the fifth C site, C is bonded in a trigonal planar geometry to one B3+ and two equivalent C atoms. In the sixth C site, C is bonded in a distorted trigonal planar geometry to one C and two equivalent N3- atoms. Both C–N bond lengths are 1.45 Å. In the seventh C site, C is bonded in a trigonal planar geometry to one B3+ and two equivalent N3- atoms. Both C–N bond lengths are 1.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two equivalent C atoms.

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Materials Data on HgH2NCl by Materials Project

HgNH2Cl crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one HgNH2Cl sheet oriented in the (0, 1, 0) direction. Hg2+ is bonded in a distorted linear geometry to two equivalent N3- and four equivalent Cl1- atoms. Both Hg–N bond lengths are 2.12 Å. All Hg–Cl bond lengths are 3.15 Å. N3- is bonded in a distorted water-like geometry to two equivalent Hg2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a 4-coordinate geometry to four equivalent Hg2+ atoms.

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Materials Data on UW3O11 by Materials Project

UW3O11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent WO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent WO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of U–O bond distances ranging from 1.98–2.51 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of W–O bond distances ranging from 1.87–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent U4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Both O–W bond lengths are 1.96 Å. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and two equivalent W6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U4+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms.

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Materials Data on Y5Mg8Cu5 by Materials Project

Y5Cu5Mg8 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Y and four Cu atoms. Both Mg–Y bond lengths are 3.33 Å. There are a spread of Mg–Cu bond distances ranging from 2.74–2.87 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.72 Å. In the third Mg site, Mg is bonded in a distorted L-shaped geometry to two Cu atoms. There are one shorter (2.86 Å) and one longer (2.93 Å) Mg–Cu bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Y and four Cu atoms to form distorted edge-sharing MgY2Cu4 tetrahedra. Both Mg–Y bond lengths are 3.20 Å. There are two shorter (2.68 Å) and two longer (2.82 Å) Mg–Cu bond lengths. In the fifth Mg site, Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.96–3.03 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to six Mg and five Cu atoms. There are four shorter (3.07 Å) and one longer (3.11 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Cu atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to three Mg and six Y atoms.

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Materials Data on Nb6InCl15 by Materials Project

Nb6InCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the second Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.46 Å) and one longer (2.69 Å) Nb–Cl bond lengths. In the third Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.68 Å. In the fourth Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.81 Å. In the fifth Nb2+ site, Nb2+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.49 Å) and one longer (2.67 Å) Nb–Cl bond lengths. In3+ is bonded in a 10-coordinate geometry to two equivalent Cl1- atoms. Both In–Cl bond lengths are 3.29 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ and one In3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a linear geometry to two Nb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms.

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DOE OSTI2020

Materials Data on Ca5(PPd)6 by Materials Project

Ca5(PdP)6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Pd and seven P atoms to form a mixture of edge and face-sharing CaP7Pd5 cuboctahedra. There are a spread of Ca–Pd bond distances ranging from 3.07–3.14 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.18 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eight Pd and six P atoms. There are a spread of Ca–Pd bond distances ranging from 3.16–3.25 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.22 Å. In the third Ca site, Ca is bonded to six Pd and six P atoms to form a mixture of edge and face-sharing CaP6Pd6 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.19 Å) Ca–Pd bond lengths. There are four shorter (3.13 Å) and two longer (3.20 Å) Ca–P bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are two shorter (2.36 Å) and one longer (2.41 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. All Pd–P bond lengths are 2.36 Å. In the fifth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) Pd–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom. The P–P bond length is 2.21 Å. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom.

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