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DOE OSTI2020

Materials Data on PrGa4Os by Materials Project

PrOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All Pr–Os bond lengths are 3.53 Å. There are a spread of Pr–Ga bond distances ranging from 3.05–3.47 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.08–3.53 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.61–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Pr and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.59–2.68 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to three Pr, two Os, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.81 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Os, and six Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, three Os, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two Pr, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.77 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to four Pr, two equivalent Os, and one Ga atom. The Ga–Ga bond length is 2.78 Å. In the sixth Ga site, Ga is bonded to six Pr and six Ga atoms to form face-sharing GaPr6Ga6 cuboctahedra.

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Materials Data on Nb4Pb3O13 by Materials Project

Pb3Nb4O13 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three 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, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.83 Å. In the second Pb2+ site, Pb2+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with two equivalent PbO8 hexagonal bipyramids, edges with four equivalent PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.50–2.73 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CeMg by Materials Project

CeMg is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with eight equivalent CeCe4Mg8 cuboctahedra, corners with ten equivalent MgCe8Mg4 cuboctahedra, edges with six equivalent MgCe8Mg4 cuboctahedra, edges with twelve equivalent CeCe4Mg8 cuboctahedra, faces with eight equivalent CeCe4Mg8 cuboctahedra, and faces with twelve equivalent MgCe8Mg4 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.37–3.55 Å. Ce is bonded to eight equivalent Mg and four equivalent Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with eight equivalent MgCe8Mg4 cuboctahedra, corners with ten equivalent CeCe4Mg8 cuboctahedra, edges with six equivalent CeCe4Mg8 cuboctahedra, edges with twelve equivalent MgCe8Mg4 cuboctahedra, faces with eight equivalent MgCe8Mg4 cuboctahedra, and faces with twelve equivalent CeCe4Mg8 cuboctahedra. There are two shorter (2.96 Å) and two longer (3.16 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on MgIn by Materials Project

MgIn is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight equivalent In atoms. There are four shorter (3.14 Å) and four longer (3.20 Å) Mg–In bond lengths. In is bonded in a 8-coordinate geometry to eight equivalent Mg atoms.

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Materials Data on CsRbZr6BCl15 by Materials Project

CsRbZr6BCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–4.11 Å. In the second Cs1+ site, Cs1+ is bonded to eight Cl1- atoms to form distorted CsCl8 hexagonal bipyramids that share corners with four equivalent ZrBCl5 octahedra and edges with six ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cs–Cl bond distances ranging from 3.57–3.69 Å. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.47–3.61 Å. There are five inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.29 Å. There are four shorter (2.58 Å) and one longer (2.71 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. The Zr–B bond length is 2.30 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.83 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share a cornercorner with one CsCl8 hexagonal bipyramid, corners with two ZrBCl5 octahedra, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Zr–B bond length is 2.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.73 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two ZrBCl5 octahedra, an edgeedge with one CsCl8 hexagonal bipyramid, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. The Zr–B bond length is 2.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.72 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two equivalent ZrBCl5 octahedra, edges with two equivalent CsCl8 hexagonal bipyramids, and edges with four equivalent ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.30 Å. There are four shorter (2.56 Å) and one longer (2.71 Å) Zr–Cl bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. In the second B3- site, B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Rb1+, and two Zr+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Zr+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Rb1+, and two Zr+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Zr+2.67+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.67+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Cs1+, two equivalent Rb1+, and two equivalent Zr+2.67+ atoms.

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Materials Data on CaMg by Materials Project

MgCa is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded to four equivalent Ca and eight equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa4Mg8 cuboctahedra. There are two shorter (3.58 Å) and two longer (3.67 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.41–3.57 Å. Mg is bonded in a 8-coordinate geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiMg by Materials Project

LiMg is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Li is bonded to four equivalent Li and eight equivalent Mg atoms to form LiLi4Mg8 cuboctahedra that share corners with eight equivalent MgLi8Mg4 cuboctahedra, corners with ten equivalent LiLi4Mg8 cuboctahedra, edges with six equivalent LiLi4Mg8 cuboctahedra, edges with twelve equivalent MgLi8Mg4 cuboctahedra, faces with eight equivalent MgLi8Mg4 cuboctahedra, and faces with twelve equivalent LiLi4Mg8 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.09 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.08–3.13 Å. Mg is bonded to eight equivalent Li and four equivalent Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with eight equivalent LiLi4Mg8 cuboctahedra, corners with ten equivalent MgLi8Mg4 cuboctahedra, edges with six equivalent MgLi8Mg4 cuboctahedra, edges with twelve equivalent LiLi4Mg8 cuboctahedra, faces with eight equivalent LiLi4Mg8 cuboctahedra, and faces with twelve equivalent MgLi8Mg4 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.12 Å) Mg–Mg bond lengths.

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Materials Data on YInCo2 by Materials Project

Co2YIn crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to seven Co and six equivalent In atoms. There are a spread of Y–Co bond distances ranging from 2.65–3.09 Å. There are four shorter (3.23 Å) and two longer (3.31 Å) Y–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Y, six Co, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CoY4In2Co6 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.49 Å) Co–Co bond lengths. Both Co–In bond lengths are 2.78 Å. In the second Co site, Co is bonded in a 3-coordinate geometry to three equivalent Y, four equivalent Co, and two equivalent In atoms. Both Co–In bond lengths are 2.71 Å. In is bonded in a 12-coordinate geometry to six equivalent Y, four Co, and two equivalent In atoms. Both In–In bond lengths are 3.30 Å.

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Materials Data on RbNb4Br11 by Materials Project

RbNb4Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.73–4.11 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form a mixture of distorted face and edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.58–2.81 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.65–2.78 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to one Rb1+ and two equivalent Nb+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one Rb1+ and two equivalent Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Co(PO2)2 by Materials Project

Co(PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Co(PO2)2 sheet oriented in the (0, 0, 1) direction. Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are two shorter (2.01 Å) and four longer (2.21 Å) Co–O bond lengths. There are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.53 Å. In the second P2+ site, P2+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one P2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on LiBrO by Materials Project

LiOBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Li is bonded in a 2-coordinate geometry to two equivalent O and four equivalent Br atoms. Both Li–O bond lengths are 1.95 Å. There are two shorter (2.73 Å) and two longer (2.95 Å) Li–Br bond lengths. O is bonded in a linear geometry to two equivalent Li atoms. Br is bonded in a distorted rectangular see-saw-like geometry to four equivalent Li atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbZr6BCl15 by Materials Project

RbZr6BCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.61 Å. There are five inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.32 Å. There are four shorter (2.55 Å) and one longer (2.67 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. The Zr–B bond length is 2.32 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.76 Å. In the third Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. In the fourth Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.31 Å. There are four shorter (2.57 Å) and one longer (2.66 Å) Zr–Cl bond lengths. In the fifth Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. In the second B3- site, B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.83+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsKZr6BCl15 by Materials Project

CsKZr6BCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–4.05 Å. In the second Cs1+ site, Cs1+ is bonded to eight Cl1- atoms to form distorted CsCl8 hexagonal bipyramids that share corners with four equivalent ZrBCl5 octahedra and edges with six ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cs–Cl bond distances ranging from 3.53–3.64 Å. K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.42–3.59 Å. There are five inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.29 Å. There are four shorter (2.58 Å) and one longer (2.65 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–B bond length is 2.31 Å. There are four shorter (2.57 Å) and one longer (2.79 Å) Zr–Cl bond lengths. In the third Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share a cornercorner with one CsCl8 hexagonal bipyramid, corners with two ZrBCl5 octahedra, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.34 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.72 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two ZrBCl5 octahedra, an edgeedge with one CsCl8 hexagonal bipyramid, and edges with four ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. The Zr–B bond length is 2.35 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.71 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form ZrBCl5 octahedra that share corners with two equivalent ZrBCl5 octahedra, edges with two equivalent CsCl8 hexagonal bipyramids, and edges with four equivalent ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.30 Å. There are four shorter (2.56 Å) and one longer (2.66 Å) Zr–Cl bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. In the second B3- site, B3- is bonded to six Zr+2.67+ atoms to form BZr6 octahedra that share corners with two equivalent ClCsK2Zr2 trigonal bipyramids. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two Zr+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two Zr+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent K1+ and two Zr+2.67+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.67+ atoms. In the eleventh Cl1- site, Cl1- is bonded to one Cs1+, two equivalent K1+, and two equivalent Zr+2.67+ atoms to form distorted ClCsK2Zr2 trigonal bipyramids that share corners with two equivalent BZr6 octahedra. The corner-sharing octahedral tilt angles are 2°.

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Materials Data on MgPb by Materials Project

PbMg1 is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.26–3.35 Å. Pb is bonded in a 8-coordinate geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zn(PO2)2 by Materials Project

Zn(PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Zn(PO2)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are two shorter (1.98 Å) and four longer (2.26 Å) Zn–O bond lengths. There are two inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.54 Å. In the second P3+ site, P3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P3+ atom.

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DOE OSTI2020

Materials Data on NbRh by Materials Project

NbRh is Tetraauricupride-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to eight Rh atoms to form a mixture of distorted face, edge, and corner-sharing NbRh8 cuboctahedra. There are six shorter (2.80 Å) and two longer (2.85 Å) Nb–Rh bond lengths. In the second Nb site, Nb is bonded to eight Rh atoms to form a mixture of distorted face, edge, and corner-sharing NbRh8 cuboctahedra. There are a spread of Nb–Rh bond distances ranging from 2.79–2.83 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Nb atoms to form a mixture of distorted face, edge, and corner-sharing RhNb8 cuboctahedra. In the second Rh site, Rh is bonded to eight Nb atoms to form a mixture of distorted face, edge, and corner-sharing RhNb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg by Materials Project

Mg(Hf) is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Hf atoms to form MgHf8Mg4 cuboctahedra that share corners with eight equivalent HfHf4Mg8 cuboctahedra, corners with ten equivalent MgHf8Mg4 cuboctahedra, edges with six equivalent MgHf8Mg4 cuboctahedra, edges with twelve equivalent HfHf4Mg8 cuboctahedra, faces with eight equivalent HfHf4Mg8 cuboctahedra, and faces with twelve equivalent MgHf8Mg4 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Hf bond distances ranging from 3.08–3.12 Å. Hf is bonded to eight equivalent Mg and four equivalent Hf atoms to form HfHf4Mg8 cuboctahedra that share corners with eight equivalent MgHf8Mg4 cuboctahedra, corners with ten equivalent HfHf4Mg8 cuboctahedra, edges with six equivalent HfHf4Mg8 cuboctahedra, edges with twelve equivalent MgHf8Mg4 cuboctahedra, faces with eight equivalent MgHf8Mg4 cuboctahedra, and faces with twelve equivalent HfHf4Mg8 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.22 Å) Hf–Hf bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ho2Co4O11 by Materials Project

Ba2Ho2Co4O11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.72–3.08 Å. Ho3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ho–O bond distances ranging from 2.46–2.67 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Co–O bond distances ranging from 1.83–2.13 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Co–O bond distances ranging from 1.93–2.14 Å. In the third Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Co–O bond distances ranging from 1.83–2.36 Å. In the fourth Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Co–O bond distances ranging from 1.85–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ho3+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two Co3+ atoms.

36 MATERIALS SCIENCE↗