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DOE OSTI2020

Materials Data on Ce3(NiGe)4 by Materials Project

Ce3Ni4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to eight Ni and six Ge atoms. There are a spread of Ce–Ni bond distances ranging from 3.14–3.19 Å. There are two shorter (3.11 Å) and four longer (3.12 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to four equivalent Ni and eight equivalent Ge atoms to form a mixture of face and edge-sharing CeNi4Ge8 cuboctahedra. All Ce–Ni bond lengths are 3.09 Å. All Ce–Ge bond lengths are 3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are two shorter (2.34 Å) and one longer (2.42 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. There are two shorter (2.39 Å) and two longer (2.44 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Ni atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Ce, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Mg by Materials Project

MgCe3 is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with four equivalent CeCe8Mg4 cuboctahedra, corners with fourteen equivalent MgCe10Mg2 cuboctahedra, edges with two equivalent MgCe10Mg2 cuboctahedra, edges with sixteen CeCe8Mg4 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe8Mg4 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.52 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with four equivalent MgCe10Mg2 cuboctahedra, corners with fourteen equivalent CeCe8Mg4 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.26–3.48 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with eighteen equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe10Mg2 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. There are two shorter (3.26 Å) and four longer (3.43 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZnNi by Materials Project

CeNiZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to five Ni and six Zn atoms. There are four shorter (2.85 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are two shorter (3.10 Å) and four longer (3.19 Å) Ce–Zn bond lengths. In the second Ce site, Ce is bonded in a 11-coordinate geometry to five Ni and six Zn atoms. There are four shorter (2.86 Å) and one longer (2.94 Å) Ce–Ni bond lengths. There are two shorter (3.10 Å) and four longer (3.19 Å) Ce–Zn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Zn atoms. All Ni–Zn bond lengths are 2.76 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Ce and six Zn atoms. All Ni–Zn bond lengths are 2.55 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six Ce, four Ni, and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.93 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to six Ce, four Ni, and two Zn atoms. The Zn–Zn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Understanding and applying coulombic efficiency in lithium metal batteries

Coulombic Efficiency (CE) has been widely used in battery research as a quantifiable monitor to compare the properties and performances of materials, electrolytes, interfaces and the entire electrochemical cells. While CE with ultra high precision effectively predicts the lifespan and health for lithium ion (Li-ion) batteries, it is not necessarily true in rechargeable lithium (Li) metal batteries. A large variation of CE is often seen even from the same materials and electrolytes in Li metal cells. This work discusses the fundamental definition of CE in different configurations of Li metal-based cells. The similarities and differences of CE in Li-ion and Li metal cells have been clarified and used to understand the relevance/irrelevance between CE and cycling. Long-standing goal of this study is to help rational design of cell testing protocols and elaborate electrochemical results. The insights from this work are broadly applicable in many other rechargeable metal cells e.g., Zn, Mg and Na batteries to accelerate reseach innovation.

Xiao, Jie↗
DOE OSTI2020

Materials Data on Ce3Co11B4 by Materials Project

Ce3Co11B4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to twelve Co and six equivalent B atoms. There are six shorter (2.84 Å) and six longer (2.97 Å) Ce–Co bond lengths. All Ce–B bond lengths are 2.90 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ce–Co bond lengths are 2.90 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. All Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(GeRh)2 by Materials Project

Ce3Rh2Ge2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.08 Å) and two longer (3.10 Å) Ce–Rh bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.03–3.34 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Ce–Rh bond distances ranging from 2.86–3.22 Å. There are a spread of Ce–Ge bond distances ranging from 3.10–3.40 Å. Rh is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.56–2.68 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to eight Ce and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ce and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3SiPd5 by Materials Project

Ce3Pd5Si crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to ten Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.97–3.22 Å. The Ce–Si bond length is 3.19 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to ten Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.94–3.43 Å. The Ce–Si bond length is 3.03 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to six Ce, four Pd, and one Si atom. There are a spread of Pd–Pd bond distances ranging from 2.91–3.05 Å. The Pd–Si bond length is 2.51 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to six Ce, four equivalent Pd, and two equivalent Si atoms. Both Pd–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to three Ce and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlRh by Materials Project

CeRhAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Rh and six Al atoms. There are a spread of Ce–Rh bond distances ranging from 2.93–3.11 Å. There are a spread of Ce–Al bond distances ranging from 3.16–3.32 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.71–3.02 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Rh–Al bond distances ranging from 2.62–2.66 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Rh–Al bond distances ranging from 2.65–2.80 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Ce and four Rh atoms. In the second Al site, Al is bonded to three equivalent Ce and four Rh atoms to form a mixture of distorted face and edge-sharing AlCe3Rh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Ga3 by Materials Project

Ce5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Ce and four equivalent Ga atoms. Both Ce–Ce bond lengths are 2.82 Å. All Ce–Ga bond lengths are 3.11 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.15–3.27 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Ce and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ru3 by Materials Project

Ce4Ru3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to six Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.73–3.29 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.73–3.08 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.74–2.89 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 5-coordinate geometry to seven Ce atoms. In the second Ru site, Ru is bonded in a 2-coordinate geometry to eight Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlRu by Materials Project

CeRuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ru and six Al atoms. There are a spread of Ce–Ru bond distances ranging from 2.80–3.04 Å. There are a spread of Ce–Al bond distances ranging from 3.17–3.28 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.86–3.12 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Ru–Al bond distances ranging from 2.68–2.79 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Ru–Al bond distances ranging from 2.62–2.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce and four Ru atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to four equivalent Ce and four Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3SiPt5 by Materials Project

Ce3Pt5Si crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 11-coordinate geometry to ten Pt+1.20- and one Si4- atom. There are a spread of Ce–Pt bond distances ranging from 2.97–3.21 Å. The Ce–Si bond length is 3.20 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 11-coordinate geometry to ten Pt+1.20- and one Si4- atom. There are a spread of Ce–Pt bond distances ranging from 2.92–3.41 Å. The Ce–Si bond length is 3.00 Å. There are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded in a 11-coordinate geometry to six Ce+3.33+, four Pt+1.20-, and one Si4- atom. There are a spread of Pt–Pt bond distances ranging from 2.88–3.02 Å. The Pt–Si bond length is 2.51 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 2-coordinate geometry to six Ce+3.33+, four equivalent Pt+1.20-, and two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.45 Å. Si4- is bonded in a 9-coordinate geometry to three Ce+3.33+ and six Pt+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4C2Br5 by Materials Project

Ce4C2Br5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Ce4C2Br5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded to one C4- and four equivalent Br1- atoms to form distorted CeCBr4 square pyramids that share edges with four equivalent CeC4Br4 hexagonal bipyramids and edges with two equivalent CeCBr4 square pyramids. The Ce–C bond length is 2.27 Å. All Ce–Br bond lengths are 3.01 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded to four equivalent C4- and four Br1- atoms to form distorted CeC4Br4 hexagonal bipyramids that share corners with two equivalent CeC4Br4 hexagonal bipyramids, edges with three equivalent CeC4Br4 hexagonal bipyramids, edges with four equivalent CeCBr4 square pyramids, and faces with three equivalent CeC4Br4 hexagonal bipyramids. All Ce–C bond lengths are 2.65 Å. There are two shorter (3.06 Å) and two longer (3.16 Å) Ce–Br bond lengths. C4- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C4- atom. The C–C bond length is 1.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ce+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(AgSn)4 by Materials Project

Ce3Ag4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six equivalent Ag and four Sn atoms. There are four shorter (3.44 Å) and two longer (3.71 Å) Ce–Ag bond lengths. There are two shorter (3.08 Å) and two longer (3.27 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded to eight equivalent Ag and four Sn atoms to form distorted face-sharing CeAg8Sn4 cuboctahedra. All Ce–Ag bond lengths are 3.45 Å. There are two shorter (2.88 Å) and two longer (3.12 Å) Ce–Sn bond lengths. Ag is bonded in a 9-coordinate geometry to five Ce and four Sn atoms. There are two shorter (2.99 Å) and two longer (3.18 Å) Ag–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Ce and four equivalent Ag atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to three Ce, four equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3In3Ru2 by Materials Project

Ce3Ru2In3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and seven In atoms. There are one shorter (2.47 Å) and one longer (2.63 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.49–3.70 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to two equivalent Ru and eight In atoms. Both Ce–Ru bond lengths are 3.39 Å. There are four shorter (3.24 Å) and four longer (3.48 Å) Ce–In bond lengths. Ru is bonded in a 2-coordinate geometry to three Ce and three equivalent In atoms. There are two shorter (2.76 Å) and one longer (2.87 Å) Ru–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to seven Ce, three equivalent Ru, and two equivalent In atoms. There are one shorter (3.23 Å) and one longer (3.28 Å) In–In bond lengths. In the second In site, In is bonded to eight Ce and four equivalent In atoms to form a mixture of face and corner-sharing InCe8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZnRh by Materials Project

CeRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.84–3.12 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Rh and six Zn atoms. There are a spread of Ce–Rh bond distances ranging from 2.89–2.99 Å. There are a spread of Ce–Zn bond distances ranging from 3.17–3.29 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four Ce and five Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.63–2.73 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Ce and three Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.73–2.81 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent Ce and four Rh atoms. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Ce and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Si2Rh3 by Materials Project

Ce3Rh3Si2 is gamma CuTi-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to five Rh and four equivalent Si atoms. There are a spread of Ce–Rh bond distances ranging from 2.86–3.25 Å. There are two shorter (3.06 Å) and two longer (3.14 Å) Ce–Si bond lengths. In the second Ce site, Ce is bonded in a 5-coordinate geometry to six Rh and three equivalent Si atoms. There are a spread of Ce–Rh bond distances ranging from 2.96–3.30 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Ce and three equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.47 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to seven Ce and two equivalent Si atoms. Both Rh–Si bond lengths are 2.60 Å. Si is bonded in a 9-coordinate geometry to five Ce and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(AgGe)4 by Materials Project

Ce3Ag4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Ag and six Ge atoms. There are four shorter (3.20 Å) and two longer (3.34 Å) Ce–Ag bond lengths. There are two shorter (3.19 Å) and four longer (3.20 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to eight equivalent Ag and six Ge atoms to form distorted face-sharing CeAg8Ge6 octahedra. All Ce–Ag bond lengths are 3.60 Å. There are four shorter (3.21 Å) and two longer (3.22 Å) Ce–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to five Ce, one Ag, and four Ge atoms. The Ag–Ag bond length is 2.79 Å. There are a spread of Ag–Ge bond distances ranging from 2.63–2.80 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Ce and six equivalent Ag atoms.

36 MATERIALS SCIENCE↗