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DOE OSTI2020

Materials Data on SrThBr6 by Materials Project

SrThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two SrThBr6 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.00–3.26 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.95–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent Th4+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sr2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr2+ and one Th4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuO3 by Materials Project

SrCuO3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.92 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.77 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.93–2.00 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, an edgeedge with one CuO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, an edgeedge with one CuO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Sr and two equivalent Cu atoms to form distorted OSr4Cu2 octahedra that share corners with twelve OSr4Cu2 octahedra, edges with four OSr3Cu2 square pyramids, and faces with eight OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to three Sr and two equivalent Cu atoms to form distorted OSr3Cu2 square pyramids that share corners with eight equivalent OSr4Cu2 octahedra, corners with five OSr3Cu2 square pyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the third O site, O is bonded to three Sr and two equivalent Cu atoms to form distorted OSr3Cu2 square pyramids that share corners with eight equivalent OSr4Cu2 octahedra, corners with five OSr3Cu2 square pyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the fourth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with eleven OSr4Cu2 octahedra, corners with four equivalent OSr3Cu2 square pyramids, edges with three OSr4Cu2 octahedra, faces with five OSr4Cu2 octahedra, and faces with two equivalent OSr3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 0–63°. In the fifth O site, O is bonded in a distorted L-shaped geometry to four equivalent Sr and two Cu atoms. In the sixth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with eleven OSr4Cu2 octahedra, corners with four equivalent OSr3Cu2 square pyramids, edges with three OSr4Cu2 octahedra, faces with five OSr4Cu2 octahedra, and faces with two equivalent OSr3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗
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Materials Data on LiNb6Cl19 by Materials Project

LiNb6Cl19 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one LiNb6Cl19 sheet oriented in the (0, 1, 0) direction. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent NbCl6 octahedra. There are four shorter (2.53 Å) and two longer (2.65 Å) Li–Cl bond lengths. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share an edgeedge with one LiCl6 octahedra and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.41–2.62 Å. In the second Nb3+ site, Nb3+ is bonded to six Cl1- atoms to form a mixture of edge and face-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.41–2.57 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one Nb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Nb3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNb4Cl11 by Materials Project

RbNb4Cl11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.60–3.79 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 edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.51–2.60 Å. In the second 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 2.43–2.63 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Rb1+ 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 3-coordinate geometry to one Rb1+ and two Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGa4Os by Materials Project

CeOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.51 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All Ce–Os bond lengths are 3.48 Å. There are a spread of Ce–Ga bond distances ranging from 2.99–3.45 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.59–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Ce and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.58–2.70 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded to six Ce and six Ga atoms to form face-sharing GaCe6Ga6 cuboctahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Os, and six Ga atoms. There are four shorter (2.70 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.81 Å. In the fourth Ga site, Ga is bonded in a 5-coordinate geometry to four Ce, two equivalent Os, and one Ga atom. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to three Ce, two Os, and four Ga atoms. The Ga–Ga bond length is 2.77 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to two Ce, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPd3 by Materials Project

Pd3Bi is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve equivalent PdBi4Pd8 cuboctahedra, edges with eight BiPd12 cuboctahedra, edges with sixteen PdBi4Pd8 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.88–3.00 Å. There are a spread of Pd–Bi bond distances ranging from 2.88–2.98 Å. In the second Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with eight equivalent BiPd12 cuboctahedra, corners with ten PdBi4Pd8 cuboctahedra, edges with eighteen PdBi4Pd8 cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent PdBi4Pd8 cuboctahedra, corners with eight equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi4Pd8 cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with twelve PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.91 Å. There are two shorter (2.93 Å) and two longer (2.98 Å) Pd–Bi bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with fourteen PdBi4Pd8 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with twelve PdBi4Pd8 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with sixteen PdBi4Pd8 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Pd–Pd bond lengths. There are two shorter (2.91 Å) and two longer (2.94 Å) Pd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with eight equivalent PdBi4Pd8 cuboctahedra, edges with eight BiPd12 cuboctahedra, edges with sixteen PdBi4Pd8 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. In the second Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with two equivalent BiPd12 cuboctahedra, corners with sixteen PdBi4Pd8 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with twelve PdBi4Pd8 cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGaCo2 by Materials Project

PrCo2Ga crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Pr is bonded in a 2-coordinate geometry to ten Co and three equivalent Ga atoms. There are two shorter (3.01 Å) and eight longer (3.23 Å) Pr–Co bond lengths. There are two shorter (3.03 Å) and one longer (3.08 Å) Pr–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Pr, four Co, and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing CoPr4Ga4Co4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.66 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.42 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to six equivalent Pr, two equivalent Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.40 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Pr and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrW by Materials Project

WIr is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. W is bonded to four equivalent W and eight equivalent Ir atoms to form WIr8W4 cuboctahedra that share corners with eight equivalent IrIr4W8 cuboctahedra, corners with ten equivalent WIr8W4 cuboctahedra, edges with six equivalent WIr8W4 cuboctahedra, edges with twelve equivalent IrIr4W8 cuboctahedra, faces with eight equivalent IrIr4W8 cuboctahedra, and faces with twelve equivalent WIr8W4 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.80 Å) W–W bond lengths. There are a spread of W–Ir bond distances ranging from 2.75–2.82 Å. Ir is bonded to eight equivalent W and four equivalent Ir atoms to form IrIr4W8 cuboctahedra that share corners with eight equivalent WIr8W4 cuboctahedra, corners with ten equivalent IrIr4W8 cuboctahedra, edges with six equivalent IrIr4W8 cuboctahedra, edges with twelve equivalent WIr8W4 cuboctahedra, faces with eight equivalent WIr8W4 cuboctahedra, and faces with twelve equivalent IrIr4W8 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.82 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgTe2Au by Materials Project

AuTeAgTe crystallizes in the orthorhombic Pmma space group. The structure is one-dimensional and consists of one AgTe ribbon oriented in the (0, 0, 1) direction and one AuTe ribbon oriented in the (0, 0, 1) direction. In the AgTe ribbon, Ag1+ is bonded in a distorted linear geometry to two equivalent Te2- atoms. Both Ag–Te bond lengths are 2.72 Å. Te2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ atoms. In the AuTe ribbon, Au3+ is bonded in a distorted linear geometry to two equivalent Te2- atoms. Both Au–Te bond lengths are 2.71 Å. Te2- is bonded in a distorted water-like geometry to two equivalent Au3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Y2O7 by Materials Project

Ce2Y2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.64 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.44 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.28 Å) and four longer (2.35 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form distorted OCeY3 tetrahedra that share corners with fourteen OCeY3 tetrahedra and edges with four OCe2Y2 tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeY3 tetrahedra and edges with six OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with fourteen OCeY3 tetrahedra and edges with five OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with fourteen OCe2Y2 tetrahedra and edges with five OCeY3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaTiCrO6 by Materials Project

BaLaTiCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.92 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.83 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.88 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–O bond distances ranging from 1.97–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa4TiAl4O15 by Materials Project

SrLa4TiAl4O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent AlO6 octahedra, and faces with six equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.90 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five equivalent SrO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.72 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one SrO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.72 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are two shorter (2.69 Å) and ten longer (2.71 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are one shorter (2.69 Å) and eleven longer (2.71 Å) La–O bond lengths. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are one shorter (2.69 Å) and eleven longer (2.71 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.92–1.96 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.90 Å) and two longer (1.92 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. The O–La bond length is 2.72 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. Both O–Ti bond lengths are 1.92 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two equivalent Al3+ atoms. The O–Sr bond length is 2.77 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two equivalent Al3+ atoms. There are one shorter (2.62 Å) and two longer (2.71 Å) O–La bond lengths. Both O–Al bond lengths are 1.92 Å.

36 MATERIALS SCIENCE↗
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 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.59–2.98 Å. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Nb–P bond lengths. In the third Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.67 Å) Nb–P bond lengths. In the fourth 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 2.61–2.88 Å. In the fifth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.48–2.62 Å. In the sixth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Nb–P bond lengths. In the seventh Nb site, Nb is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.51 Å) and one longer (2.70 Å) Nb–P bond lengths. In the eighth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing NbP5 trigonal bipyramids. There are one shorter (2.47 Å) and four longer (2.55 Å) Nb–P bond lengths. In the ninth Nb site, Nb is bonded in a distorted linear geometry to two equivalent P atoms. Both Nb–P bond lengths are 2.66 Å. In the tenth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Nb–P bond lengths are 2.66 Å. In the eleventh Nb site, Nb is bonded in a distorted T-shaped geometry to three P atoms. There are two shorter (2.65 Å) and one longer (2.76 Å) Nb–P bond lengths. In the twelfth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Nb–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth P site, P is bonded to seven Nb atoms to form a mixture of distorted edge and corner-sharing PNb7 pentagonal bipyramids. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5B3Rh7 by Materials Project

Rh7Zn5B3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.71 Å. All Rh–B bond lengths are 2.23 Å. In the second Rh site, Rh is bonded in a 2-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.72 Å) and four longer (2.78 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.21 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.88 Å. All Rh–B bond lengths are 2.20 Å. In the fourth Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.63–2.69 Å. Both Rh–B bond lengths are 2.19 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.84 Å. Both Rh–B bond lengths are 2.12 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and one B atom. The Zn–B bond length is 2.50 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and two equivalent Zn atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P by Materials Project

P is alpha Po structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. P is bonded to six equivalent P atoms to form a mixture of edge and corner-sharing PP6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All P–P bond lengths are 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Cu2S7 by Materials Project

Fe4Cu2S7 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two Fe4Cu2S7 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. Cu1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.35–2.58 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Fe3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYFe2O5 by Materials Project

YBaFe2O5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.17 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.44 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Al14O25 by Materials Project

Sr4Al14O25 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.07 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is four shorter (1.91 Å) and two longer (2.04 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is two shorter (1.89 Å) and four longer (1.95 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.96 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five AlO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded to one Sr2+ and three Al3+ atoms to form distorted corner-sharing OSrAl3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Sr2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OSrAl3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗