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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Estimation Matrix Calibration of PMU Data-driven State Estimation Using Neural Network

Linear state estimation (LSE) is a phasor measurement unit (PMU) data-based power system state estimation that incorporates a linear measurement model in rectangular coordinates. Due to the high computational efficiency and high observational time-resolution, LSE can act as a supplementary state estimation in a wide-area monitoring system (WAMS). The performance of LSE is relatively sensitive to noises in measurements. Therefore, the estimation accuracy relies heavily on the accuracy of the estimation matrix, which is directly influenced by the measurement weight matrix. This paper proposes two novel calibration method of the estimation matrix using neural networks. One is based on the minimum absolute network loss (ANL), and the other is based on the minimum average squared network loss (ASNL). Both methods are tested and compared with LSE algorithms on the IEEE 14-bus system

neural network↗
DOE OSTI2020

Thermal Overloading Risk Mitigation With a Semi-Analytical Probabilistic Model on Branch Current

A semi-analytical formulation is presented in this paper for the probability computation of branch current in multiphase systems. The developed formula is derived based on the linear power flow model in rectangular coordinates. The system uncertainty injections can be renewable energy resources or loads and are modeled using a Gaussian mixture model (GMM). The developed formula can be used to compute the line current violation probability as well as integrate into optimal power flow problem as chance-constraint relaxation. Here, the proposed formula is first compared with the Matlab embedded numerical integration function to show its performance. Besides, the semi-analytical formula is validated and compared with the Monte Carlo simulation method using the IEEE 123-bus system, EPRI Ckt5, and Ckt7 systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Ensemble Learning Based Convex Approximation of Three-Phase Power Flow

Though the convex optimization has been widely used in power systems, it still cannot guarantee to yield a tight (accurate) solution to some problems. To mitigate this issue, this paper proposes an ensemble learning based convex approximation for alternating current (AC) power flow equations that differs from the existing convex relaxations. The proposed approach is based on three-phase quadratic power flow equations in rectangular coordinates. To develop this data-driven convex approximation of power flows, the polynomial regression (PR) is first deployed as a basic learner to fit convex relationships between the independent and dependent variables. Then, ensemble learning algorithms such as gradient boosting (GB) and bagging are introduced to combine learners to boost model performance. Based on the learned convex approximation of power flow, optimal power flow (OPF) is formulated as a convex quadratic programming problem. The simulation results on IEEE standard cases of both balanced and unbalanced systems show that, in the context of solving OPF, the proposed data-driven convex approximation outperforms the conventional semi-definite programming (SDP) relaxation in both accuracy and computational efficiency, especially in the cases that the conventional SDP relaxation fails

Convex approximation↗
DOE OSTI2022

The Bouger's Law Shell Ionospheric Transfer Function

Ionospheric transfer function (ITF) algorithms determine the effects of the ionosphere on an electromagnetic (EM) radio-frequency (RF) signal as it propagates through. In this report, the Bouger’s law shell model is outlined. This ITF is very similar to the Snell’s Law Shell ITF; however, in this formulation, plasma parameters in the ionosphere are allowed to change radially. This algorithm is expressed in the frequency domain. In this way, it is applied as linear time invariant (LTI) filter function. Signals in this report are assumed to have only a single component (i.e. x, y or z in a rectangular coordinate system). Multi-component signals can be treated simply by applying the specific ITF to each component separately.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A Relaxed PV Bus Model in Linear Power Flow

The emerging multimodal active energy resource units make it necessary to introduce constant voltage amplitude buses (PV bus) in the operation of modern distribution systems. To enable the analysis of PV bus using linear power flow models, this letter proposes a relaxed PV bus model for solving power flow related problems using an indirect modeling approach. The developed PV bus model can be applied to linear power flow models in both rectangular and polar coordinates. Besides, the approximation error of the relaxed PV bus model can also be controlled and quantified. Lastly, the proposed relaxed PV bus model is validated using different test systems. According to the numerical studies, the maximum error on the PV bus approximation in all case studies is only 0.61%, and the maximum error of the supporting power at the PV buses is 6.5%.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Materials Data on Na11N7O16 by Materials Project

(Na11(N3O8)2)2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one ammonia molecule and one Na11(N3O8)2 framework. In the Na11(N3O8)2 framework, there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.68 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.13–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–2.46 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.50 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.92 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.34 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.63 Å. In the ninth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.81 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.11–2.50 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. There are six inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.73 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.28 Å. In the third N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.32 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) N–O bond length. In the sixth N3+ site, N3+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.32 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one O2- atom. The O–O bond length is 1.43 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one N3+, and one O2- atom. The O–O bond length is 1.42 Å. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one N3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N3+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one N3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.88 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.87 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.86 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.96 Å. In the seventh Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.28–2.65 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.64 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.14 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.00–2.23 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.31 Å) C–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–50°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.92 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.26–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.94 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.98 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.80 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.78 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.34 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded to two Na1+, one Mn3+, and one C4+ atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted corner-sharing ONa3C trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.82 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.96 Å. In the fifth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.29–2.66 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.84 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.98 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.62 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.26 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.99–2.22 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.15 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.34 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–50°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2SiO4 by Materials Project

Co2SiO4 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight CoO6 octahedra, corners with four SiO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Co–O bond distances ranging from 2.09–2.26 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two SiO4 tetrahedra, edges with four CoO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Co–O bond distances ranging from 2.10–2.18 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight CoO6 octahedra, corners with four SiO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Co–O bond distances ranging from 2.07–2.25 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight CoO6 octahedra, corners with four SiO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Co–O bond distances ranging from 2.08–2.25 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two SiO4 tetrahedra, edges with four CoO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Co–O bond distances ranging from 2.10–2.19 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight CoO6 octahedra, corners with four SiO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Co–O bond distances ranging from 2.07–2.28 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two SiO4 tetrahedra, edges with four CoO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Co–O bond distances ranging from 2.10–2.20 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two SiO4 tetrahedra, edges with four CoO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Co–O bond distances ranging from 2.03–2.18 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(WO2)2 by Materials Project

Mg(WO2)2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are three shorter (2.04 Å) and one longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four WO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two MgO6 octahedra and edges with four WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four equivalent WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five WO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. There are nine inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four WO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.22 Å. In the second W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–69°. There are a spread of W–O bond distances ranging from 2.01–2.55 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent WO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.18 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four MgO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.25 Å. In the fifth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. All W–O bond lengths are 2.02 Å. In the sixth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.23 Å. In the seventh W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–69°. There are a spread of W–O bond distances ranging from 2.01–2.47 Å. In the eighth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. All W–O bond lengths are 2.02 Å. In the ninth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of W–O bond distances ranging from 2.00–2.38 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three W3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two W3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent W3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four W3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Co(MoO4)3 by Materials Project

K4Co(MoO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent KO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of K–O bond distances ranging from 2.75–2.96 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.89 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.42 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share a cornercorner with one KO6 octahedra, corners with six MoO4 tetrahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of K–O bond distances ranging from 2.67–2.84 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.07 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three KO6 octahedra and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–62°. There is two shorter (1.78 Å) and two longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four KO6 octahedra and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two KO6 octahedra and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.35 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Co2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Ni5S21 by Materials Project

La9Ni5S21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.03 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.10 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.10 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.03 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.09 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.11 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.03 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.08 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.08 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.11 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.06 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.08 Å. There are ten inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–2.34 Å. In the second Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.10 Å. In the third Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.07 Å. In the fourth Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.16–3.09 Å. In the fifth Ni3+ site, Ni3+ is bonded to five S2- atoms to form distorted corner-sharing NiS5 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–3.09 Å. In the sixth Ni3+ site, Ni3+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are a spread of Ni–S bond distances ranging from 2.15–2.34 Å. In the seventh Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.43–2.46 Å. In the eighth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.41–2.50 Å. In the ninth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.42–2.50 Å. In the tenth Ni3+ site, Ni3+ is bonded to six S2- atoms to form face-sharing NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.44–2.46 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and two Ni3+ atoms. In the seventh S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eighth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the ninth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the tenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eleventh S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twelfth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the fifteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the sixteenth S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the seventeenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the eighteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the nineteenth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twentieth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-first S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the twenty-second S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-third S2- site, S2- is bonded to four La3+ and two Ni3+ atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four SLa4Ni trigonal bipyramids, faces with two SLa4Ni2 pentagonal pyramids, and faces with four SLa4Ni trigonal bipyramids. In the twenty-fourth S2- site, S2- is bonded to four La3+ and one Ni3+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with two SLa4Ni2 pentagonal pyramids, a cornercorner with one SLa4Ni trigonal bipyramid, edges with four SLa4Ni trigonal bipyramids, and faces with two SLa4Ni2 pentagonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ni3+ atom. In the thirty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ni3+ atom. In the thirty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.94 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.95 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.88 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.91 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.62 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.33 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn7Fe(BO3)8 by Materials Project

Li8Mn7Fe(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.31 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.30 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. In the fifth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.29 Å. In the sixth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the seventh Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.27 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLiMnFeB tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3CI5 by Materials Project

Ce3CI5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to two equivalent C4- and five I1- atoms to form distorted CeC2I5 pentagonal bipyramids that share a cornercorner with one CeCI5 octahedra, corners with two equivalent CeC2I5 pentagonal bipyramids, edges with three equivalent CeCI5 octahedra, edges with two equivalent CeC2I5 pentagonal bipyramids, and faces with two equivalent CeC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.61 Å) and one longer (2.62 Å) Ce–C bond lengths. There are a spread of Ce–I bond distances ranging from 3.20–3.52 Å. In the second Ce3+ site, Ce3+ is bonded to one C4- and five I1- atoms to form distorted CeCI5 octahedra that share a cornercorner with one CeC2I5 pentagonal bipyramid, an edgeedge with one CeCI5 octahedra, and edges with six CeC2I5 pentagonal bipyramids. The Ce–C bond length is 2.34 Å. There are a spread of Ce–I bond distances ranging from 3.10–3.37 Å. In the third Ce3+ site, Ce3+ is bonded to two equivalent C4- and five I1- atoms to form distorted CeC2I5 pentagonal bipyramids that share corners with two equivalent CeC2I5 pentagonal bipyramids, edges with three equivalent CeCI5 octahedra, edges with two equivalent CeC2I5 pentagonal bipyramids, and faces with two equivalent CeC2I5 pentagonal bipyramids. There are one shorter (2.62 Å) and one longer (2.64 Å) Ce–C bond lengths. There are a spread of Ce–I bond distances ranging from 3.17–3.52 Å. C4- is bonded in a 6-coordinate geometry to five Ce3+ and one C4- atom. The C–C bond length is 1.42 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Ce3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to four Ce3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe7(PO4)8 by Materials Project

Li8Fe7(PO4)8 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–72°. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. There are a spread of Li–O bond distances ranging from 1.99–2.40 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. There are five inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Fe–O bond distances ranging from 2.12–2.25 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of Fe–O bond distances ranging from 2.10–2.29 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–72°. There are a spread of Fe–O bond distances ranging from 2.01–2.21 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Fe–O bond distances ranging from 2.09–2.43 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There is three shorter (1.55 Å) and one longer (1.60 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.29+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.29+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.29+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.29+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.29+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe+2.29+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mn2P2(CO7)2 by Materials Project

Na3Mn2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.87 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.63 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.09 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗