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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Intense cavitation-assisted electric discharge as a promising tool for water treatment

This study investigates interrelations between one-electrode Cavitation-Assisted Electric Discharge (CAED), two-electrode CAED, and recently discovered Intense CAED (I-CAED). The one-electrode CAED is a self-triggered nanosecond discharge with pulse energy in the micro-Joule range, which can be generated even by a DC voltage. I-CAED consists of a non-equilibrium part within a low-pressure cavitating region and a micro-spark traversing a liquid film. We hypothesize that CAED propagates from the high-voltage electrode as an ionization wave through bubbles of saturated vapor. Subsequently, the streamer-like discharges in the bubbles may form a continuous plasma channel. Inside the cavitating region, the plasma is strongly non-equilibrium, providing an ideal environment for generating chemically unstable species such as hydrogen peroxide (H 2 O 2 ). Plasma of I-CAED spark is characterized by high electron density and near-thermal equilibrium, emitting a continuous ultraviolet spectrum. The combination of these different discharge parts makes I-CAED in water a highly effective tool for the Advanced Oxidation Process, particularly in water disinfection. Experimentally demonstrated Electric Energy per Order value for disinfection of E. coli-contaminated water is as low as 0.135 ± 0.035 kWh/m 3 /order. Estimates show that the implementation of “dry electrodes” configuration reduces the erosion rate of the electrode material by at least one order of magnitude. Spectral analysis reveals that the continuum emission generated by I-CAED in proximity to metal electrodes deviates from the spectra of discharges spatially decoupled from the electrodes. We assume that this spectral divergence is attributable to blackbody-like emission originating from metallic nanoparticles form during the electrode's erosion process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on LiCa2Si3 by Materials Project

LiCa2Si3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Li–Si bond distances ranging from 2.69–2.79 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ca–Si bond distances ranging from 2.95–3.12 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Ca–Si bond distances ranging from 3.14–3.35 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to one Li, six Ca, and two Si atoms. There are one shorter (2.42 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Si atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ga5 by Materials Project

Ca3Ga5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.17–3.29 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.13–3.42 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are two shorter (2.64 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. The Ga–Ga bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaPO4F by Materials Project

Na2CaPO4F crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one CaO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CaO4F2 octahedra, an edgeedge with one CaO5F2 pentagonal bipyramid, a faceface with one NaO4F2 octahedra, and a faceface with one CaO4F2 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Na–O bond distances ranging from 2.34–2.48 Å. There are one shorter (2.32 Å) and one longer (2.41 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.93 Å. There are one shorter (2.45 Å) and one longer (2.64 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. There are one shorter (2.41 Å) and one longer (2.50 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.51 Å. There are one shorter (2.39 Å) and one longer (2.45 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. There are one shorter (2.38 Å) and one longer (2.42 Å) Na–F bond lengths. There are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share a cornercorner with one CaO4F2 octahedra, corners with two equivalent NaO4F2 octahedra, corners with three equivalent CaO5F2 pentagonal bipyramids, corners with four PO4 tetrahedra, and faces with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. There are a spread of Ca–O bond distances ranging from 2.26–2.40 Å. There are one shorter (2.35 Å) and one longer (2.48 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to five O2- and two F1- atoms to form distorted CaO5F2 pentagonal bipyramids that share corners with four CaO4F2 octahedra, corners with three PO4 tetrahedra, edges with two equivalent NaO4F2 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Ca–O bond distances ranging from 2.30–2.88 Å. There are one shorter (2.33 Å) and one longer (2.60 Å) Ca–F bond lengths. In the third Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share a cornercorner with one CaO4F2 octahedra, a cornercorner with one CaO5F2 pentagonal bipyramid, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.33 Å) and three longer (2.34 Å) Ca–O bond lengths. There are one shorter (2.32 Å) and one longer (2.38 Å) Ca–F bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share corners with two CaO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (2.35 Å) and one longer (2.37 Å) Ca–O bond lengths. There are one shorter (2.34 Å) and one longer (2.35 Å) Ca–F bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to four O2- and two F1- atoms to form distorted CaO4F2 octahedra that share corners with two CaO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ca–O bond distances ranging from 2.35–2.42 Å. There are one shorter (2.34 Å) and one longer (2.37 Å) Ca–F bond lengths. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO4F2 octahedra, corners with four equivalent NaO4F2 octahedra, and an edgeedge with one CaO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–65°. There is one shorter (1.55 Å) and three longer (1.57 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 three CaO4F2 octahedra and a cornercorner with one CaO5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.56 Å) and one longer (1.57 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 two equivalent NaO4F2 octahedra and corners with four CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is three shorter (1.56 Å) and one 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 NaO4F2 octahedra, corners with two CaO4F2 octahedra, and corners with two equivalent CaO5F2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–57°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. In the second O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 12–63°. In the third O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 9–62°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one P5+ atom to form distorted ONa2CaP tetrahedra that share corners with six FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 11–64°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form distorted FNa4Ca2 octahedra that share corners with three equivalent FNa4Ca2 octahedra, corners with three equivalent ONa2CaP tetrahedra, and a faceface with one FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. In the second F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two FNa4Ca2 octahedra. In the third F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two FNa4Ca2 octahedra. In the fourth F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with six ONa2CaP tetrahedra and faces with two FNa4Ca2 octahedra. In the fifth F1- site, F1- is bonded to four Na1+ and two Ca2+ atoms to form FNa4Ca2 octahedra that share corners with three equivalent FNa4Ca2 octahedra, corners with three equivalent ONa2CaP tetrahedra, and a faceface with one FNa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 9–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa2Ge3 by Materials Project

LiCa2Ge3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.68–2.84 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 2.95–3.18 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.16–3.41 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Ge atoms. There are one shorter (2.50 Å) and one longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Ge atoms. The Ge–Ge bond length is 2.47 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ca, and two Ge atoms. The Ge–Ge bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAs2(XeF5)4 by Materials Project

CaAs2(XeF5)4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one CaAs2(XeF5)4 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.11 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.11 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Xe–F bond lengths. Ca is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.46 Å. There are two inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are twenty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a linear geometry to one Xe and one Ca atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ca atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the sixteenth F site, F is bonded in a single-bond geometry to one As atom. In the seventeenth F site, F is bonded in a single-bond geometry to one As atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the twentieth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CoW by Materials Project

Ca2WCo crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent W atoms to form distorted CaW4 tetrahedra that share corners with twenty-four CaW4 tetrahedra and faces with four equivalent CaCo4W6 tetrahedra. All Ca–W bond lengths are 2.95 Å. In the second Ca site, Ca is bonded to six equivalent W and four equivalent Co atoms to form a mixture of distorted face and corner-sharing CaCo4W6 tetrahedra. All Ca–W bond lengths are 3.40 Å. All Ca–Co bond lengths are 2.95 Å. W is bonded in a distorted body-centered cubic geometry to ten Ca and four equivalent Co atoms. All W–Co bond lengths are 2.95 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4In3Au10 by Materials Project

Ca4Au10In3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten Au atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.13 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eleven Au atoms. There are a spread of Ca–Au bond distances ranging from 2.96–3.50 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to four Ca, four Au, and three In atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.19 Å. There are a spread of Au–In bond distances ranging from 2.85–3.22 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to five Ca and five Au atoms. There are one shorter (2.82 Å) and two longer (2.93 Å) Au–Au bond lengths. In the third Au site, Au is bonded in a 11-coordinate geometry to four Ca, four Au, and three In atoms. The Au–Au bond length is 3.17 Å. There are a spread of Au–In bond distances ranging from 2.93–3.08 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Au atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to eight Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11AlSi3ClO18 by Materials Project

Ca11AlSi3O18Cl crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.24–2.62 Å. The Ca–Cl bond length is 3.30 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.24–2.62 Å. The Ca–Cl bond length is 3.29 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.62 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.33–2.58 Å. The Ca–Cl bond length is 3.28 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.58 Å. The Ca–Cl bond length is 3.28 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ca–O bond distances ranging from 2.22–2.41 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded to six Ca2+ atoms to form distorted OCa6 octahedra that share corners with two equivalent OCa6 octahedra and corners with two OCa3Al tetrahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two equivalent OCa6 octahedra and an edgeedge with one OCa3Al tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two equivalent OCa6 octahedra and an edgeedge with one OCa3Al tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. Cl1- is bonded in a body-centered cubic geometry to eight Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2YbF7 by Materials Project

Ca2YbF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca2YbF7 sheet oriented in the (1, 1, -1) direction. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Ca–F bond distances ranging from 1.74–3.00 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Ca–F bond distances ranging from 1.64–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted bent 150 degrees geometry to four F1- atoms. There are a spread of Ca–F bond distances ranging from 1.50–2.67 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Ca–F bond distances ranging from 1.68–2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Ca–F bond distances ranging from 1.70–2.42 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted bent 150 degrees geometry to four F1- atoms. There are a spread of Ca–F bond distances ranging from 1.49–2.65 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.49 Å) and one longer (1.51 Å) Ca–F bond length. In the eighth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.65 Å) and one longer (1.90 Å) Ca–F bond length. In the ninth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to six F1- atoms. There are a spread of Ca–F bond distances ranging from 1.68–2.99 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Ca–F bond distances ranging from 1.73–3.08 Å. There are five inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Yb–F bond distances ranging from 1.47–2.11 Å. In the second Yb3+ site, Yb3+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Yb–F bond distances ranging from 1.63–2.98 Å. In the third Yb3+ site, Yb3+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Yb–F bond distances ranging from 1.65–2.81 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Yb–F bond distances ranging from 1.46–2.11 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Yb–F bond distances ranging from 1.63–2.93 Å. There are thirty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Yb3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Yb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Yb3+ atom. In the seventh F1- site, F1- is bonded in a 12-coordinate geometry to three Ca2+, three Yb3+, and six F1- atoms. There are a spread of F–F bond distances ranging from 2.23–2.98 Å. In the eighth F1- site, F1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Yb3+ atom. In the ninth F1- site, F1- is bonded in a distorted L-shaped geometry to two Ca2+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one F1- atom. In the twelfth F1- site, F1- is bonded in a distorted water-like geometry to two Ca2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ca2+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Yb3+ and one F1- atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Yb3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one F1- atom. The F–F bond length is 2.48 Å. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Yb3+ and one F1- atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the twenty-first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Yb3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the twenty-third F1- site, F1- is bonded in a distorted water-like geometry to two Ca2+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Ca2+ and three F1- atoms. The F–F bond length is 2.11 Å. In the twenty-fifth F1- site, F1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Yb3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted L-shaped geometry to two Ca2+ and one F1- atom. In the twenty-seventh F1- site, F1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Yb3+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Ca2+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one Yb3+ atom. In the thirtieth F1- site, F1- is bonded in a distorted single-bond geometry to one Yb3+ atom. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+, one Yb3+, and one F1- atom. In the thirty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ca2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the thirty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+, one Yb3+, and one F1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na27Ca3Al5(P2O7)12 by Materials Project

Na27Ca3Al5(P2O7)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one AlO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.91 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.57 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.67 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.61 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.66 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.71 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.81 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.81 Å. In the eleventh Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one AlO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the twelfth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. In the fourteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.93 Å. In the fifteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.70 Å. In the sixteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. In the seventeenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.83 Å. In the eighteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. In the nineteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. In the twentieth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the twenty-first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the twenty-second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.70 Å. In the twenty-third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.54 Å. In the twenty-fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.58 Å. In the twenty-fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the twenty-sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.62 Å. In the twenty-seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.67 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.86 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one NaO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one NaO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are twenty-four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two NaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–70°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–72°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the nineteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5CuPb3 by Materials Project

Ca5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing CaCu2Pb5 pentagonal bipyramids. Both Ca–Cu bond lengths are 2.98 Å. There are a spread of Ca–Pb bond distances ranging from 3.29–3.68 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ca–Pb bond lengths are 3.38 Å. Cu is bonded to six equivalent Ca atoms to form face-sharing CuCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5MnPb3 by Materials Project

Ca5MnPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Mn and five equivalent Pb atoms. Both Ca–Mn bond lengths are 3.28 Å. There are a spread of Ca–Pb bond distances ranging from 3.17–3.53 Å. In the second Ca site, Ca is bonded to six equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing CaPb6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ca–Pb bond lengths are 3.50 Å. Mn is bonded to six equivalent Ca atoms to form distorted face-sharing MnCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5FePb3 by Materials Project

Ca5FePb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to two equivalent Fe and five equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing CaFe2Pb5 pentagonal bipyramids. Both Ca–Fe bond lengths are 3.10 Å. There are a spread of Ca–Pb bond distances ranging from 3.28–3.52 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ca–Pb bond lengths are 3.43 Å. Fe is bonded to six equivalent Ca atoms to form face-sharing FeCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca10Mn7V12O48 by Materials Project

Na3Ca10V12Mn7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.65 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.70 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.66 Å. There are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.64 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.61 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.62 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.65 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.60 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.31 Å. In the ninth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.63 Å. In the tenth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.60 Å. There are twelve inequivalent V+4.92+ sites. In the first V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the third V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.74 Å) and three longer (1.76 Å) V–O bond length. In the fourth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the fifth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.80–1.85 Å. In the sixth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the seventh V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.74 Å) and three longer (1.76 Å) V–O bond length. In the eighth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the ninth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the tenth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the eleventh V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the twelfth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.73 Å) and three longer (1.76 Å) V–O bond length. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.22 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.20 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.20 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.20 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one V+4.92+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one V+4.92+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom to form distorted corner-sharing ONaCaMnV trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.92+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.92+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one V+4.92+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-eighth O2- site, O2- is bonded to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom to form distorted corner-sharing ONaCaMnV trigonal pyramids. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the fortieth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Si2HO9F by Materials Project

Ca5Si2HO9F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one F1- atom. The Ca–H bond length is 2.55 Å. There are a spread of Ca–O bond distances ranging from 2.24–2.69 Å. The Ca–F bond length is 2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.78 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.28–2.92 Å. The Ca–F bond length is 2.30 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.10–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one F1- atom. The Ca–H bond length is 2.32 Å. There are a spread of Ca–O bond distances ranging from 2.27–2.81 Å. The Ca–F bond length is 2.41 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.81 Å. In the second Si4+ site, Si4+ is bonded in a trigonal bipyramidal geometry to one H1+ and four O2- atoms. The Si–H bond length is 1.54 Å. There are a spread of Si–O bond distances ranging from 1.67–1.84 Å. H1+ is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one O2- atom. The O–O bond length is 1.50 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Al6Si13N30 by Materials Project

Ca10Al6Si13N30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.51–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.92 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.66 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.70 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.64 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.20–2.52 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.59 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.51–2.58 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.66 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There is three shorter (1.88 Å) and one longer (1.90 Å) Al–N bond length. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.93 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.87–1.91 Å. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.86–1.91 Å. In the fifth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.93 Å. In the sixth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.91 Å. There are thirteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.80 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.92 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and corners with four AlN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.80 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five AlN4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.80 Å) Si–N bond length. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and corners with four AlN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.85 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.89 Å. In the tenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five AlN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.79 Å. In the eleventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.82 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.85 Å. In the thirteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.82 Å. There are thirty inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ca2+ and three Si4+ atoms. In the second N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3Al2 trigonal bipyramid and corners with seven NCaAlSi2 trigonal pyramids. In the third N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NCaAlSi2 trigonal pyramids. In the fourth N3- site, N3- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form NCaAl2Si trigonal pyramids that share corners with three NCa3Al2 trigonal bipyramids and corners with seven NCaAl2Si trigonal pyramids. In the fifth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share corners with two equivalent NCa3AlSi trigonal bipyramids and corners with five NCaAl2Si trigonal pyramids. In the sixth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share corners with two equivalent NCaAlSi2 tetrahedra and corners with five NCaSi3 trigonal pyramids. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form NCaAl2Si trigonal pyramids that share corners with three NCa3Al2 trigonal bipyramids and corners with seven NCaAl2Si trigonal pyramids. In the ninth N3- site, N3- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form distorted NCaAl2Si trigonal pyramids that share corners with two equivalent NCa3Al2 trigonal bipyramids and corners with seven NCaAl2Si trigonal pyramids. In the tenth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3AlSi trigonal bipyramid and corners with four NCaAlSi2 trigonal pyramids. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Al3+, and one Si4+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded to three Ca2+ and two Al3+ atoms to form distorted NCa3Al2 trigonal bipyramids that share corners with two equivalent NCa3Al2 trigonal bipyramids, corners with eight NCaAl2Si trigonal pyramids, and edges with two NCaAl2Si trigonal pyramids. In the fifteenth N3- site, N3- is bonded to three Ca2+, one Al3+, and one Si4+ atom to form distorted NCa3AlSi trigonal bipyramids that share corners with two equivalent NCa3AlSi trigonal bipyramids, corners with eight NCaAl2Si trigonal pyramids, and edges with two NCaAlSi2 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to one Ca2+ and three Si4+ atoms to form distorted corner-sharing NCaSi3 trigonal pyramids. In the seventeenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3Al2 trigonal bipyramid, corners with seven NCaAl2Si trigonal pyramids, and an edgeedge with one NCa3Al2 trigonal bipyramid. In the twentieth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share a cornercorner with one NCaAlSi2 tetrahedra and corners with six NCaAl2Si trigonal pyramids. In the twenty-first N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3AlSi trigonal bipyramid, corners with seven NCaAl2Si trigonal pyramids, and an edgeedge with one NCa3AlSi trigonal bipyramid. In the twenty-second N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-third N3- site, N3- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form distorted NCaAl2Si trigonal pyramids that share a cornercorner with one NCa3Al2 trigonal bipyramid, corners with seven NCaAl2Si trigonal pyramids, and an edgeedge with one NCa3Al2 trigonal bipyramid. In the twenty-fourth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form corner-sharing NCaAlSi2 tetrahedra. In the twenty-fifth N3- site, N3- is bonded to one Ca2+ and three Si4+ atoms to form NCaSi3 trigonal pyramids that share a cornercorner with one NCa3AlSi trigonal bipyramid, corners with five NCaAlSi2 trigonal pyramids, and an edgeedge with one NCa3AlSi trigonal bipyramid. In the twenty-sixth N3- site, N3- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-seventh N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Si4+ atoms. In the twenty-eighth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two Si4+ atoms. In the twenty-ninth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+, one Al3+, and one Si4+ atom. In the thirtieth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10TaTi8Al(SiO5)10 by Materials Project

Ca10Ti8TaAl(SiO5)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.67 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.67 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.89 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.02 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.90 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.86 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.78–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.79–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.83–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Ti–O bond distances ranging from 1.87–2.26 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.89–2.25 Å. In the eighth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.82–2.12 Å. Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.76–2.06 Å. Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of Al–O bond distances ranging from 1.77–2.07 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.99 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one TaO5 trigonal bipyramid, and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, a cornercorner with one TaO5 trigonal bipyramid, and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ti4+, one Si4+, and one O2- atom. The O–O bond length is 1.54 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a T-shaped geometry to one Ti4+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded to two Ca2+, one Ti4+, and one Si4+ atom to form distorted edge-sharing OCa2TiSi tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ti4+, and one Al3+ atom. In the twenty-ninth O2- site, O2- is bonded to one Ca2+, one Ti4+, one Al3+, and one Si4+ atom to form distorted edge-sharing OCaTiAlSi tetrahedra. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+, one Al3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ti4+, one Al3+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the thirty

36 MATERIALS SCIENCE↗